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Generalise GPRCalculator docstring. Build and test #126: Commit 9798741 pushed by lohedges
June 27, 2024 09:08 5m 35s feature_aev
feature_aev
June 27, 2024 09:08 5m 35s
Fix gradient tensor use with MM embedding. Build and test #125: Commit 9338c60 pushed by lohedges
June 26, 2024 18:50 4m 44s feature_aev
feature_aev
June 26, 2024 18:50 4m 44s
Generalise feature naming. Build and test #124: Commit 6d37a76 pushed by lohedges
June 26, 2024 18:38 4m 46s feature_aev
feature_aev
June 26, 2024 18:38 4m 46s
Fix issues from git stash application. Build and test #123: Commit 73d4415 pushed by lohedges
June 26, 2024 16:01 5m 9s feature_aev
feature_aev
June 26, 2024 16:01 5m 9s
Remove redundant CLI option and environment variable. Build and test #122: Commit aeeef24 pushed by lohedges
June 26, 2024 15:12 4m 37s feature_aev
feature_aev
June 26, 2024 15:12 4m 37s
Add support for NNPOps and re-use existing AEVComputer. Build and test #121: Commit 7d3e5e5 pushed by lohedges
June 24, 2024 19:39 4m 39s feature_aev
feature_aev
June 24, 2024 19:39 4m 39s
Handle NoneType feature kwarg from emle-server. Build and test #120: Commit e32fa42 pushed by lohedges
June 24, 2024 10:32 4m 42s feature_aev
feature_aev
June 24, 2024 10:32 4m 42s
Expose 'features' in CLI and environment variable. Build and test #119: Commit 7942e5e pushed by lohedges
June 24, 2024 09:15 23m 56s feature_aev
feature_aev
June 24, 2024 09:15 23m 56s
Use AEV features from ANI-2x instead of SOAP for EMLE Build and test #118: Pull request #20 opened by kzinovjev
June 22, 2024 08:20 4m 46s kzinovjev:soap-to-aev
kzinovjev:soap-to-aev
June 22, 2024 08:20 4m 46s
Merge pull request #19 from chemle/fix_sire_orca Build and test #117: Commit b7eb704 pushed by lohedges
June 5, 2024 11:10 14s main
main
June 5, 2024 11:10 14s
Fix ORCA backend when using the Sire interface Build and test #116: Pull request #19 opened by lohedges
June 5, 2024 11:06 20s fix_sire_orca
fix_sire_orca
June 5, 2024 11:06 20s
Fix ORCA backend when using Sire interface. Build and test #115: Commit c9fc19b pushed by lohedges
June 5, 2024 11:04 4m 54s fix_sire_orca
fix_sire_orca
June 5, 2024 11:04 4m 54s
Upgrade versioneer. Build and test #114: Commit 7bad4f9 pushed by lohedges
June 4, 2024 10:24 4m 47s main
main
June 4, 2024 10:24 4m 47s
Merge pull request #18 from chemle/feature_paper_link Build and test #113: Commit f4013a7 pushed by lohedges
June 3, 2024 13:21 16s main
main
June 3, 2024 13:21 16s
Add link to final JCTC paper Build and test #112: Pull request #18 synchronize by lohedges
June 3, 2024 13:14 22s feature_paper_link
feature_paper_link
June 3, 2024 13:14 22s
Try manually killing the process associated with port 10000. Build and test #111: Commit d2f79a4 pushed by lohedges
June 3, 2024 13:14 5m 20s feature_paper_link
feature_paper_link
June 3, 2024 13:14 5m 20s
Add link to final JCTC paper Build and test #110: Pull request #18 opened by lohedges
June 3, 2024 11:32 14s feature_paper_link
feature_paper_link
June 3, 2024 11:32 14s
Fix weird issue with random port used for unit tests. Build and test #109: Commit b1d48ce pushed by lohedges
June 3, 2024 11:29 4m 29s feature_paper_link
feature_paper_link
June 3, 2024 11:29 4m 29s
Formatting tweaks. Build and test #108: Commit e33ae33 pushed by lohedges
June 3, 2024 09:14 4m 22s feature_paper_link
feature_paper_link
June 3, 2024 09:14 4m 22s
Added link to original EMLE theory paper. Build and test #107: Commit 5f907c8 pushed by lohedges
June 3, 2024 08:46 4m 2s feature_paper_link
feature_paper_link
June 3, 2024 08:46 4m 2s
Update link to JCTC full publication rather than preprint. Build and test #106: Commit 5701fc1 pushed by lohedges
June 3, 2024 08:44 4m 8s feature_paper_link
feature_paper_link
June 3, 2024 08:44 4m 8s
Merge pull request #17 from chemle/feature_gas_phase Build and test #104: Commit 390dc23 pushed by lohedges
May 20, 2024 08:30 14s main
main
May 20, 2024 08:30 14s
Add support for gas phase simulations using sire-emle Build and test #103: Pull request #17 opened by lohedges
May 20, 2024 08:30 13s feature_gas_phase
feature_gas_phase
May 20, 2024 08:30 13s
Add support for gas phase simulations using sire-emle. Build and test #102: Commit f7a9fa4 pushed by lohedges
May 20, 2024 08:24 5m 3s feature_gas_phase
feature_gas_phase
May 20, 2024 08:24 5m 3s
Add support for gas phase simulations using sire-emle. Build and test #101: Commit 2f3adf4 pushed by lohedges
May 20, 2024 08:20 4m 33s feature_gas_phase
feature_gas_phase
May 20, 2024 08:20 4m 33s