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Add a quicker check of bonds before using graphs Continuous Integration #121: Commit 2c46532 pushed by xiaoruiDong
November 1, 2023 17:02 19m 7s fix_mol
fix_mol
November 1, 2023 17:02 19m 7s
Use typing.Tuple so that it is compatible with python 3.8 Continuous Integration #120: Commit 0aac96b pushed by xiaoruiDong
November 1, 2023 15:41 17m 29s fix_mol
fix_mol
November 1, 2023 15:41 17m 29s
Add a flag of is_resonance_corrected to avoid re-computing Continuous Integration #119: Commit 3e11258 pushed by xiaoruiDong
November 1, 2023 15:36 4m 51s fix_mol
fix_mol
November 1, 2023 15:36 4m 51s
Create a new method for get substructure match and recipe Continuous Integration #118: Commit de9024b pushed by xiaoruiDong
November 1, 2023 14:22 15m 4s fix_mol
fix_mol
November 1, 2023 14:22 15m 4s
Continuous Integration Continuous Integration #117: Scheduled
November 1, 2023 08:03 17m 42s main
main
November 1, 2023 08:03 17m 42s
Continuous Integration Continuous Integration #116: Scheduled
October 31, 2023 08:02 19m 34s main
main
October 31, 2023 08:02 19m 34s
Continuous Integration Continuous Integration #115: Scheduled
October 30, 2023 08:02 19m 50s main
main
October 30, 2023 08:02 19m 50s
Continuous Integration Continuous Integration #114: Scheduled
October 29, 2023 08:02 20m 8s main
main
October 29, 2023 08:02 20m 8s
Continuous Integration Continuous Integration #113: Scheduled
October 28, 2023 08:02 15m 40s main
main
October 28, 2023 08:02 15m 40s
Temporary: skip charge separation resonance structures Continuous Integration #112: Commit 32bef06 pushed by xiaoruiDong
October 28, 2023 02:02 15m 33s fix_mol
fix_mol
October 28, 2023 02:02 15m 33s
add document rst for fix and mol_compare modules Continuous Integration #111: Commit 7375717 pushed by xiaoruiDong
October 27, 2023 20:08 19m 51s fix_mol
fix_mol
October 27, 2023 20:08 19m 51s
Add unit tests for HasSameConnectivity and GetClosedShellMol Continuous Integration #110: Commit d15649f pushed by xiaoruiDong
October 27, 2023 19:53 15m 20s fix_mol
fix_mol
October 27, 2023 19:53 15m 20s
Update mol.py format Continuous Integration #109: Commit ab24408 pushed by xiaoruiDong
October 27, 2023 19:37 15m 28s fix_mol
fix_mol
October 27, 2023 19:37 15m 28s
Enable fixing more problematic molecules from XYZ Continuous Integration #108: Commit c8404da pushed by xiaoruiDong
October 27, 2023 14:54 20m 28s fix_mol
fix_mol
October 27, 2023 14:54 20m 28s
Continuous Integration Continuous Integration #107: Scheduled
October 27, 2023 08:02 18m 8s main
main
October 27, 2023 08:02 18m 8s
Continuous Integration Continuous Integration #106: Scheduled
October 26, 2023 08:02 19m 14s main
main
October 26, 2023 08:02 19m 14s
Continuous Integration Continuous Integration #105: Scheduled
October 25, 2023 08:03 18m 13s main
main
October 25, 2023 08:03 18m 13s
Continuous Integration Continuous Integration #104: Scheduled
October 24, 2023 08:03 18m 28s main
main
October 24, 2023 08:03 18m 28s
Add method as input and pass method to run_xtb_calc Continuous Integration #103: Pull request #74 opened by hwpang
October 23, 2023 23:50 18m 27s add_xtb_method
add_xtb_method
October 23, 2023 23:50 18m 27s
Add method as input and pass method to run_xtb_calc Continuous Integration #102: Commit 88c4a27 pushed by hwpang
October 23, 2023 23:48 18m 35s add_xtb_method
add_xtb_method
October 23, 2023 23:48 18m 35s
Continuous Integration Continuous Integration #101: Scheduled
October 23, 2023 08:03 19m 18s main
main
October 23, 2023 08:03 19m 18s
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