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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
Fix unit conversion. Build and test #31: Commit 55c0a98 pushed by lohedges
November 24, 2023 21:54 4m 21s main
main
November 24, 2023 21:54 4m 21s
Fix unit conversion. Build and test #30: Commit 618b0b6 pushed by lohedges
November 24, 2023 21:53 4m 23s feature_sire
feature_sire
November 24, 2023 21:53 4m 23s
Avoid division. Build and test #29: Commit a7b7b2f pushed by lohedges
November 24, 2023 10:43 4m 28s feature_sire
feature_sire
November 24, 2023 10:43 4m 28s
Avoid division. Build and test #28: Commit 9790399 pushed by lohedges
November 24, 2023 10:41 4m 21s feature_sire
feature_sire
November 24, 2023 10:41 4m 21s
Remove padded MM forces. Build and test #27: Commit cd6a998 pushed by lohedges
November 23, 2023 16:06 4m 26s feature_sire
feature_sire
November 23, 2023 16:06 4m 26s
Remove padded MM forces. Build and test #26: Commit bd90fcc pushed by lohedges
November 23, 2023 15:55 4m 25s feature_sire
feature_sire
November 23, 2023 15:55 4m 25s
Convert E_tot tensor to float. Build and test #25: Commit d05d011 pushed by lohedges
November 23, 2023 15:41 4m 21s feature_sire
feature_sire
November 23, 2023 15:41 4m 21s
Add Sire callback function. Build and test #24: Commit 152ae76 pushed by lohedges
November 23, 2023 12:37 4m 24s feature_sire
feature_sire
November 23, 2023 12:37 4m 24s
Remove redundant egg syntax. Build and test #23: Commit 0abd6c9 pushed by lohedges
November 23, 2023 11:43 4m 19s main
main
November 23, 2023 11:43 4m 19s