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Default to save_settings=False. Build and test #64: Commit 931e6e1 pushed by lohedges
January 23, 2024 14:38 3m 59s feature_logging
feature_logging
January 23, 2024 14:38 3m 59s
Add support for basic error logging Build and test #63: Pull request #5 synchronize by lohedges
January 23, 2024 14:26 19s feature_logging
feature_logging
January 23, 2024 14:26 19s
Re-use dirname variable. Build and test #62: Commit b79b5ba pushed by lohedges
January 23, 2024 14:26 4m 2s feature_logging
feature_logging
January 23, 2024 14:26 4m 2s
Add support for basic error logging Build and test #61: Pull request #5 synchronize by lohedges
January 23, 2024 14:24 16s feature_logging
feature_logging
January 23, 2024 14:24 16s
Fix setting of default energy frequency. Build and test #60: Commit bdf8505 pushed by lohedges
January 23, 2024 14:24 4m 4s feature_logging
feature_logging
January 23, 2024 14:24 4m 4s
Add support for basic error logging Build and test #59: Pull request #5 opened by lohedges
January 23, 2024 14:01 16s feature_logging
feature_logging
January 23, 2024 14:01 16s
Default to no energy logging. Build and test #58: Commit 2849bcc pushed by lohedges
January 23, 2024 13:34 4m 19s feature_logging
feature_logging
January 23, 2024 13:34 4m 19s
Log to sys.stderr if the user doesn't specify a file. Build and test #57: Commit a3e393a pushed by lohedges
January 23, 2024 12:36 4m 15s feature_logging
feature_logging
January 23, 2024 12:36 4m 15s
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