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Fix the normal mode displacement TS check CodeQL #1145: Pull request #768 opened by alongd
October 7, 2024 10:02 3m 7s nmd
nmd
October 7, 2024 10:02 3m 7s
Define conformer single point calculation after optimization CodeQL #1144: Pull request #766 synchronize by JintaoWu98
October 7, 2024 08:20 3m 2s conf_opt_level
conf_opt_level
October 7, 2024 08:20 3m 2s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1143: Pull request #746 synchronize by alongd
October 3, 2024 20:13 3m 3s mrci
mrci
October 3, 2024 20:13 3m 3s
CodeQL CodeQL #1142: Scheduled
September 30, 2024 20:48 3m 17s main
main
September 30, 2024 20:48 3m 17s
Define set_rdkit_ring_dihedrals and make test CodeQL #1141: Pull request #767 opened by JintaoWu98
September 29, 2024 09:12 2m 51s ring_transform
ring_transform
September 29, 2024 09:12 2m 51s
Define conformer single point calculation after optimization CodeQL #1140: Pull request #766 synchronize by JintaoWu98
September 26, 2024 04:17 3m 12s conf_opt_level
conf_opt_level
September 26, 2024 04:17 3m 12s
Define conformer single point calculation after optimization CodeQL #1139: Pull request #766 synchronize by JintaoWu98
September 25, 2024 08:46 3m 21s conf_opt_level
conf_opt_level
September 25, 2024 08:46 3m 21s
CodeQL CodeQL #1138: Scheduled
September 23, 2024 20:48 3m 26s main
main
September 23, 2024 20:48 3m 26s
CodeQL CodeQL #1137: Scheduled
September 16, 2024 20:48 3m 42s main
main
September 16, 2024 20:48 3m 42s
Define conformer single point calculation after optimization CodeQL #1136: Pull request #766 synchronize by JintaoWu98
September 16, 2024 11:08 3m 34s conf_opt_level
conf_opt_level
September 16, 2024 11:08 3m 34s
Define conformer single point calculation after optimization CodeQL #1135: Pull request #766 synchronize by JintaoWu98
September 16, 2024 11:07 3m 21s conf_opt_level
conf_opt_level
September 16, 2024 11:07 3m 21s
Define conformer single point calculation after optimization CodeQL #1134: Pull request #766 synchronize by JintaoWu98
September 16, 2024 08:43 3m 32s conf_opt_level
conf_opt_level
September 16, 2024 08:43 3m 32s
Define conformer single point calculation after optimization CodeQL #1133: Pull request #766 opened by JintaoWu98
September 15, 2024 01:45 3m 22s conf_opt_level
conf_opt_level
September 15, 2024 01:45 3m 22s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1132: Pull request #746 synchronize by alongd
September 14, 2024 19:36 3m 19s mrci
mrci
September 14, 2024 19:36 3m 19s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1131: Pull request #746 synchronize by alongd
September 11, 2024 03:18 3m 6s mrci
mrci
September 11, 2024 03:18 3m 6s
CodeQL CodeQL #1130: Scheduled
September 9, 2024 20:48 3m 17s main
main
September 9, 2024 20:48 3m 17s
Report energy in conformers_before_optimization.txt (#743) CodeQL #1129: Commit fb16f4a pushed by alongd
September 9, 2024 18:55 3m 2s main
main
September 9, 2024 18:55 3m 2s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1128: Pull request #746 synchronize by alongd
September 8, 2024 06:29 2m 55s mrci
mrci
September 8, 2024 06:29 2m 55s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1127: Pull request #746 synchronize by alongd
September 7, 2024 19:38 3m 7s mrci
mrci
September 7, 2024 19:38 3m 7s
Report energy in conformers_before_optimization.txt CodeQL #1126: Pull request #743 synchronize by JintaoWu98
September 3, 2024 07:12 4m 21s conf_before_opt
conf_before_opt
September 3, 2024 07:12 4m 21s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1125: Pull request #746 synchronize by alongd
September 3, 2024 04:48 3m 25s mrci
mrci
September 3, 2024 04:48 3m 25s
Modified MRCI implementation in Molpro and Orca adapters CodeQL #1124: Pull request #746 synchronize by alongd
September 3, 2024 04:47 3m 28s mrci
mrci
September 3, 2024 04:47 3m 28s
CodeQL CodeQL #1123: Scheduled
September 2, 2024 20:48 3m 43s main
main
September 2, 2024 20:48 3m 43s
Gaussian Troubleshooting Cleanup (#764) CodeQL #1122: Commit 5a82b3c pushed by alongd
September 2, 2024 20:18 3m 32s main
main
September 2, 2024 20:18 3m 32s
Gaussian Troubleshooting Cleanup CodeQL #1121: Pull request #764 synchronize by calvinp0
September 2, 2024 07:28 3m 35s gauss_trsh_cleanup
gauss_trsh_cleanup
September 2, 2024 07:28 3m 35s