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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
Fix URL formatting. Build and test #44: Commit a45cb00 pushed by lohedges
December 8, 2023 21:17 4m 15s feature_ace
feature_ace
December 8, 2023 21:17 4m 15s
Add working Julia package instructions and warnings about slow startup. Build and test #43: Commit 83b5e4b pushed by lohedges
December 8, 2023 19:40 4m 21s feature_ace
feature_ace
December 8, 2023 19:40 4m 21s
Need a specific PyJulip commit. Install pyjulia and julia via conda. Build and test #42: Commit 2ebe7c6 pushed by lohedges
December 8, 2023 15:05 4m 24s feature_ace
feature_ace
December 8, 2023 15:05 4m 24s
Added support for the ACE backend. Build and test #41: Commit 44e8a27 pushed by lohedges
December 8, 2023 13:48 4m 15s feature_ace
feature_ace
December 8, 2023 13:48 4m 15s
Simplify calculation of outer product. Build and test #40: Commit 467ce9d pushed by lohedges
December 6, 2023 16:35 4m 8s main
main
December 6, 2023 16:35 4m 8s
Optimisations to the _get_r_data method. Build and test #39: Commit 7f2038a pushed by lohedges
December 6, 2023 12:24 4m 18s main
main
December 6, 2023 12:24 4m 18s
Add external_backend to settings. Build and test #38: Commit f8947a7 pushed by lohedges
December 5, 2023 12:17 4m 24s main
main
December 5, 2023 12:17 4m 24s
Fixed parsing of external callback functions. Build and test #37: Commit c158f98 pushed by lohedges
December 5, 2023 10:45 4m 37s main
main
December 5, 2023 10:45 4m 37s
Merge pull request #2 from chemle/feature_sire Build and test #36: Commit 99d42be pushed by lohedges
November 30, 2023 12:12 13s main
main
November 30, 2023 12:12 13s
Add callback function to use with Sire interface Build and test #35: Pull request #2 synchronize by lohedges
November 30, 2023 12:10 14s feature_sire
feature_sire
November 30, 2023 12:10 14s
Merge branch 'main' into feature_sire Build and test #34: Commit 5ec3c69 pushed by lohedges
November 30, 2023 12:10 14s feature_sire
feature_sire
November 30, 2023 12:10 14s
Make saving of YAML settings file optional. Build and test #33: Commit ecff539 pushed by lohedges
November 29, 2023 14:34 4m 34s feature_sire
feature_sire
November 29, 2023 14:34 4m 34s
Add support for ORCA backend when using Sire interface. Build and test #32: Commit d214bf7 pushed by lohedges
November 27, 2023 13:21 4m 30s feature_sire
feature_sire
November 27, 2023 13:21 4m 30s