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Fix the normal mode displacement TS check Labeler #1511: Pull request #768 synchronize by alongd
October 19, 2024 13:01 14s nmd
nmd
October 19, 2024 13:01 14s
Define conformer single point calculation after optimization Labeler #1510: Pull request #766 synchronize by JintaoWu98
October 18, 2024 10:25 13s conf_opt_level
conf_opt_level
October 18, 2024 10:25 13s
Define conformer single point calculation after optimization Labeler #1509: Pull request #766 synchronize by JintaoWu98
October 17, 2024 09:10 11s conf_opt_level
conf_opt_level
October 17, 2024 09:10 11s
Fix the normal mode displacement TS check Labeler #1508: Pull request #768 synchronize by alongd
October 14, 2024 11:40 18s nmd
nmd
October 14, 2024 11:40 18s
Added a module for working with RMG reaction families Labeler #1507: Pull request #754 synchronize by alongd
October 10, 2024 09:40 15s reaction_families
reaction_families
October 10, 2024 09:40 15s
Fix the normal mode displacement TS check Labeler #1506: Pull request #768 opened by alongd
October 7, 2024 10:02 15s nmd
nmd
October 7, 2024 10:02 15s
Define conformer single point calculation after optimization Labeler #1505: Pull request #766 synchronize by JintaoWu98
October 7, 2024 08:20 14s conf_opt_level
conf_opt_level
October 7, 2024 08:20 14s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1504: Pull request #746 synchronize by alongd
October 3, 2024 20:13 13s mrci
mrci
October 3, 2024 20:13 13s
Define set_rdkit_ring_dihedrals and make test Labeler #1503: Pull request #767 opened by JintaoWu98
September 29, 2024 09:12 11s ring_transform
ring_transform
September 29, 2024 09:12 11s
Define conformer single point calculation after optimization Labeler #1502: Pull request #766 synchronize by JintaoWu98
September 26, 2024 04:17 11s conf_opt_level
conf_opt_level
September 26, 2024 04:17 11s
Define conformer single point calculation after optimization Labeler #1501: Pull request #766 synchronize by JintaoWu98
September 25, 2024 08:46 12s conf_opt_level
conf_opt_level
September 25, 2024 08:46 12s
Define conformer single point calculation after optimization Labeler #1500: Pull request #766 synchronize by JintaoWu98
September 16, 2024 11:08 15s conf_opt_level
conf_opt_level
September 16, 2024 11:08 15s
Define conformer single point calculation after optimization Labeler #1499: Pull request #766 synchronize by JintaoWu98
September 16, 2024 11:07 14s conf_opt_level
conf_opt_level
September 16, 2024 11:07 14s
Define conformer single point calculation after optimization Labeler #1498: Pull request #766 synchronize by JintaoWu98
September 16, 2024 08:43 15s conf_opt_level
conf_opt_level
September 16, 2024 08:43 15s
Define conformer single point calculation after optimization Labeler #1497: Pull request #766 opened by JintaoWu98
September 15, 2024 01:45 15s conf_opt_level
conf_opt_level
September 15, 2024 01:45 15s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1496: Pull request #746 synchronize by alongd
September 14, 2024 19:36 14s mrci
mrci
September 14, 2024 19:36 14s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1495: Pull request #746 synchronize by alongd
September 11, 2024 03:18 14s mrci
mrci
September 11, 2024 03:18 14s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1494: Pull request #746 synchronize by alongd
September 8, 2024 06:29 11s mrci
mrci
September 8, 2024 06:29 11s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1493: Pull request #746 synchronize by alongd
September 7, 2024 19:38 15s mrci
mrci
September 7, 2024 19:38 15s
Report energy in conformers_before_optimization.txt Labeler #1492: Pull request #743 synchronize by JintaoWu98
September 3, 2024 07:12 12s conf_before_opt
conf_before_opt
September 3, 2024 07:12 12s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1491: Pull request #746 synchronize by alongd
September 3, 2024 04:48 15s mrci
mrci
September 3, 2024 04:48 15s
Modified MRCI implementation in Molpro and Orca adapters Labeler #1490: Pull request #746 synchronize by alongd
September 3, 2024 04:47 15s mrci
mrci
September 3, 2024 04:47 15s
Gaussian Troubleshooting Cleanup Labeler #1489: Pull request #764 synchronize by calvinp0
September 2, 2024 07:28 12s gauss_trsh_cleanup
gauss_trsh_cleanup
September 2, 2024 07:28 12s
Gaussian Troubleshooting Cleanup Labeler #1488: Pull request #764 synchronize by calvinp0
September 2, 2024 06:54 16s gauss_trsh_cleanup
gauss_trsh_cleanup
September 2, 2024 06:54 16s
Gaussian Troubleshooting Cleanup Labeler #1487: Pull request #764 synchronize by calvinp0
September 1, 2024 11:36 14s gauss_trsh_cleanup
gauss_trsh_cleanup
September 1, 2024 11:36 14s