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main.yaml
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Update config keyword. Build and test #56: Commit def0ebe pushed by lohedges
January 23, 2024 12:12 28m 56s feature_logging
feature_logging
January 23, 2024 12:12 28m 56s
Add basic error logging. Build and test #55: Commit f121f97 pushed by lohedges
January 23, 2024 12:02 7m 9s feature_logging
feature_logging
January 23, 2024 12:02 7m 9s
Merge pull request #4 from kzinovjev/patch-1 Build and test #54: Commit 801fc63 pushed by lohedges
January 20, 2024 09:37 13s main
main
January 20, 2024 09:37 13s
Sqm backend fixes Build and test #53: Pull request #4 opened by kzinovjev
January 20, 2024 08:14 4m 16s kzinovjev:patch-1
kzinovjev:patch-1
January 20, 2024 08:14 4m 16s
Make ORCA executable path an explicit option. Build and test #52: Commit 5d531a4 pushed by lohedges
January 19, 2024 19:43 4m 6s main
main
January 19, 2024 19:43 4m 6s
Fix assignment of default backend. Build and test #51: Commit 4d7f9cd pushed by lohedges
January 19, 2024 18:33 4m 14s main
main
January 19, 2024 18:33 4m 14s
Make docstring formatting consistent. Build and test #50: Commit e011640 pushed by lohedges
January 12, 2024 12:50 4m 16s main
main
January 12, 2024 12:50 4m 16s
Add pyyaml to requirements. Build and test #49: Commit b11ddb4 pushed by lohedges
January 11, 2024 14:46 4m 11s main
main
January 11, 2024 14:46 4m 11s
Merge pull request #3 from chemle/feature_sire Build and test #48: Commit aaee9a2 pushed by lohedges
January 11, 2024 12:56 19s main
main
January 11, 2024 12:56 19s
Add Sire environment file and OpenMM integration documentation Build and test #47: Pull request #3 opened by lohedges
January 11, 2024 12:56 14s feature_sire
feature_sire
January 11, 2024 12:56 14s
Fix import. Build and test #46: Commit 4d4a239 pushed by lohedges
January 11, 2024 11:40 4m 6s feature_sire
feature_sire
January 11, 2024 11:40 4m 6s
Move EMLECalculator class into calculator.py module. Build and test #45: Commit 36fd7d2 pushed by lohedges
January 11, 2024 11:30 4m 0s feature_sire
feature_sire
January 11, 2024 11:30 4m 0s
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