Merge pull request #5 from isi-usc-edu/problem-inst-schema-update-lis…

…t-of-supporting-files Problem inst schema update list of supporting files
isi-usc-edu · Oct 29, 2024 · a01234c · a01234c
2 parents 9e99e80 + 64443dd
commit a01234c
Show file tree

Hide file tree

Showing 13 changed files with 654 additions and 308 deletions.
diff --git a/.github/workflows/summary_csv.yml b/.github/workflows/summary_csv.yml
@@ -6,10 +6,10 @@ name: create_summary_csv
 on:
   # Triggers the workflow on push or pull request events for main branch
   # also runs nightly as a cron job
-  push:
-    branches: [ main ]
-  pull_request:
-    branches: [ main ]
+  # push:
+  #   branches: [ main ]
+  # pull_request:
+  #   branches: [ main ]
   schedule:
     - cron: '0 1 * * *' # this needs to run **AFTER** the validation action runs.
 

diff --git a/.github/workflows/validate_problem_instance_files.yml b/.github/workflows/validate_problem_instance_files.yml
@@ -4,10 +4,10 @@ name: validate_problem_instance_json
 on:
   # Triggers the workflow on push or pull request events for main branch
   # also runs nightly as a cron job
-  push:
-    branches: [ main ]
-  pull_request:
-    branches: [ main ]
+  # push:
+  #   branches: [ main ]
+  # pull_request:
+  #   branches: [ main ]
   schedule:
     - cron: '0 0 * * *'
 

diff --git a/.gitignore b/.gitignore
@@ -1,6 +1,5 @@
-# archive folder and tagged files
-*archive*
-
+# private working folder that doesn't get pushed to repo:
+*_private_working_folder*
 
 # Byte-compiled / optimized / DLL files
 __pycache__/

diff --git a/json_files_with_errors/known_bad_problem_instance.json.1697590641.2638795.ERROR b/json_files_with_errors/known_bad_problem_instance.json.1697590641.2638795.ERROR
diff --git a/problem_instances/known_bad_problem_instance.json b/problem_instances/known_bad_problem_instance.json
@@ -0,0 +1,6 @@
+{
+    "problem_instance_uuid": "dddddddddddddddddddd",
+    "$schema": "https://raw.githubusercontent.com/isi-usc-edu/qb-gsee-benchmark/main/schemas/problem_instance.schema.0.0.1.json",
+    "problem_type": "GSEE",
+    "application_domain": "QC"
+}
diff --git a/problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json b/problem_instances/problem_instance.blue_dimer.dc8bdc56-5ebd-4996-6b81-81b1a06d8c76.json
@@ -34,10 +34,6 @@
     ],
     "instance_data": [
         {
-            "instance_data_object_uuid": "46967cfc-d867-40e8-bef0-9655c46cef29",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "3058301d234e9ce12f1c8d1c7d74efd27b6228ee",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_ts",
@@ -153,13 +149,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "46967cfc-d867-40e8-bef0-9655c46cef29",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.38_1_ts_noncan_0.2_new.46967cfc-d867-40e8-bef0-9655c46cef29.gz",
+                    "instance_data_checksum": "3058301d234e9ce12f1c8d1c7d74efd27b6228ee",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "85d9d818-501e-4a0e-8fd8-c216ab5e3cb5",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "f95932c6608c25233828c840b0bb149b54908faf",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_ts",
@@ -277,13 +277,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "85d9d818-501e-4a0e-8fd8-c216ab5e3cb5",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.39_1_ts_noncan_0.2_new.85d9d818-501e-4a0e-8fd8-c216ab5e3cb5.gz",
+                    "instance_data_checksum": "f95932c6608c25233828c840b0bb149b54908faf",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "7db0f859-073f-46af-9325-016a67229a4b",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "d6dbe424a9c318ee7dd1e950625d5867731941dc",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_ts",
@@ -407,13 +411,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "7db0f859-073f-46af-9325-016a67229a4b",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.40_1_ts_noncan_0.2_new.7db0f859-073f-46af-9325-016a67229a4b.gz",
+                    "instance_data_checksum": "d6dbe424a9c318ee7dd1e950625d5867731941dc",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "2b5b32fccb29d7a147c5052def169e098ae4b785",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_ts",
@@ -539,13 +547,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.41_1_ts_noncan_0.2_new.2f0b6ced-7831-4fe0-b95e-ce4d456c9c6b.gz",
+                    "instance_data_checksum": "2b5b32fccb29d7a147c5052def169e098ae4b785",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "1a46fcc12df2679366bb4f77de024ded7f5c411f",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_star",
@@ -661,13 +673,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.42_1_star_noncan_0.2_new.a722dd32-93c7-4fbd-9cf5-f1bf44b2cdae.gz",
+                    "instance_data_checksum": "1a46fcc12df2679366bb4f77de024ded7f5c411f",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "d9707874-28d5-48b6-824e-a2e6c8753437",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "4568e63985bcfe90466dff3036d144b866822298",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_star",
@@ -785,13 +801,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "d9707874-28d5-48b6-824e-a2e6c8753437",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.43_1_star_noncan_0.2_new.d9707874-28d5-48b6-824e-a2e6c8753437.gz",
+                    "instance_data_checksum": "4568e63985bcfe90466dff3036d144b866822298",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "727ab190-e399-4bb6-a9b3-20ae57789bac",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "0b2ae93d04e09b19785accd027990ab62b250dce",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_star",
@@ -915,13 +935,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "727ab190-e399-4bb6-a9b3-20ae57789bac",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.44_1_star_noncan_0.2_new.727ab190-e399-4bb6-a9b3-20ae57789bac.gz",
+                    "instance_data_checksum": "0b2ae93d04e09b19785accd027990ab62b250dce",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "e986eb83-6b9d-439e-85ca-a9b931eef4a2",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "65811203df3afea98c169e0707fba89010606a16",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "1_star",
@@ -1047,13 +1071,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "e986eb83-6b9d-439e-85ca-a9b931eef4a2",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.45_1_star_noncan_0.2_new.e986eb83-6b9d-439e-85ca-a9b931eef4a2.gz",
+                    "instance_data_checksum": "65811203df3afea98c169e0707fba89010606a16",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "6bf3207c-664b-4ed3-8e74-82b42e277234",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "9e71a9cef8ccb9db18db12f8290bcba66574791e",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "2",
@@ -1169,13 +1197,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "6bf3207c-664b-4ed3-8e74-82b42e277234",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.46_2_noncan_0.2_new.6bf3207c-664b-4ed3-8e74-82b42e277234.gz",
+                    "instance_data_checksum": "9e71a9cef8ccb9db18db12f8290bcba66574791e",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "fb3ecfad-6450-423e-aa58-d5cddab6f0f6",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "83fc5e0e15e973ecf432ddb10a034578edceef48",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "2",
@@ -1293,13 +1325,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "fb3ecfad-6450-423e-aa58-d5cddab6f0f6",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.47_2_noncan_0.2_new.fb3ecfad-6450-423e-aa58-d5cddab6f0f6.gz",
+                    "instance_data_checksum": "83fc5e0e15e973ecf432ddb10a034578edceef48",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "dc406285-bac1-4b99-afbf-06728b7d699b",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "e32ff417ebdd5e4e703e939eb7332c80f59661f4",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "2",
@@ -1423,13 +1459,17 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "dc406285-bac1-4b99-afbf-06728b7d699b",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.48_2_noncan_0.2_new.dc406285-bac1-4b99-afbf-06728b7d699b.gz",
+                    "instance_data_checksum": "e32ff417ebdd5e4e703e939eb7332c80f59661f4",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         },
         {
-            "instance_data_object_uuid": "af9d6a83-7898-4c13-80eb-a83a533ebf2d",
-            "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz",
-            "instance_data_checksum_type": "sha1sum",
-            "instance_data_checksum": "0d7f95986f14b50308a6c8d40bbc39ce8fac6ed9",
             "features": {
                 "software_used": "PySCF 2.2.1",
                 "molecule_name": "2",
@@ -1555,8 +1595,16 @@
                 "accuracy": 1.0,
                 "energy_units": "millihartree",
                 "energy_target": 0.99
-            }
+            },
+            "supporting_files": [
+                {
+                    "instance_data_object_uuid": "af9d6a83-7898-4c13-80eb-a83a533ebf2d",
+                    "instance_data_object_url": "sftp://sftp.l3harris.com/gsee/fcidump.49_2_noncan_0.2_new.af9d6a83-7898-4c13-80eb-a83a533ebf2d.gz",
+                    "instance_data_checksum": "0d7f95986f14b50308a6c8d40bbc39ce8fac6ed9",
+                    "instance_data_checksum_type": "sha1sum"
+                }
+            ]
         }
     ],
     "short_name": "blue_dimer"
-}
+}