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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
Merge pull request #16 from chemle/fix_no_backend_interpolation Build and test #100: Commit 403e8e2 pushed by lohedges
May 8, 2024 15:14 21s main
main
May 8, 2024 15:14 21s
Zero in vacuo MM energy and gradient when interpolating with no backend Build and test #99: Pull request #16 opened by lohedges
May 8, 2024 14:59 17s fix_no_backend_interpolation
fix_no_backend_interpolation
May 8, 2024 14:59 17s
Zero the in vacuo MM energy and gradient when interpolating with no b… Build and test #98: Commit fffdf7f pushed by lohedges
May 8, 2024 14:56 4m 39s fix_no_backend_interpolation
fix_no_backend_interpolation
May 8, 2024 14:56 4m 39s
Validate the deepmd_deviation_threshold option. Build and test #97: Commit cda72e8 pushed by lohedges
May 8, 2024 10:33 4m 36s main
main
May 8, 2024 10:33 4m 36s
Merge pull request #15 from kzinovjev/f-var-threshold Build and test #96: Commit ab64148 pushed by lohedges
May 8, 2024 10:26 14s main
main
May 8, 2024 10:26 14s
Implement force deviation threshold Build and test #95: Pull request #15 opened by kzinovjev
May 8, 2024 10:17 4m 35s kzinovjev:f-var-threshold
kzinovjev:f-var-threshold
May 8, 2024 10:17 4m 35s
Merge pull request #14 from chemle/feature_no_backend Build and test #94: Commit 8f6fb4c pushed by lohedges
April 22, 2024 10:42 13s main
main
April 22, 2024 10:42 13s
Allow EMLECalculator to compute electrostatic contributions to energy and gradients only Build and test #93: Pull request #14 opened by lohedges
April 22, 2024 10:41 13s feature_no_backend
feature_no_backend
April 22, 2024 10:41 13s
Add support for using no backend. Build and test #92: Commit bcec107 pushed by lohedges
April 22, 2024 10:35 4m 38s feature_no_backend
feature_no_backend
April 22, 2024 10:35 4m 38s
Merge branch 'main' into feature_ace Build and test #88: Commit 1f42c91 pushed by lohedges
April 11, 2024 15:21 4m 50s feature_ace
feature_ace
April 11, 2024 15:21 4m 50s
Merge pull request #13 from chemle/fix_12 Build and test #87: Commit 91dae48 pushed by lohedges
April 11, 2024 15:20 4m 41s main
main
April 11, 2024 15:20 4m 41s
Merge branch 'main' into feature_ace Build and test #86: Commit a81af36 pushed by lohedges
April 11, 2024 14:54 4m 47s feature_ace
feature_ace
April 11, 2024 14:54 4m 47s
Merge pull request #11 from kzinovjev/main Build and test #85: Commit a1eb838 pushed by lohedges
April 11, 2024 14:51 14s main
main
April 11, 2024 14:51 14s
Refactor DeepMD backend (fixes wrong deviation calculation) Build and test #84: Pull request #11 opened by kzinovjev
April 11, 2024 14:45 4m 37s kzinovjev:main
kzinovjev:main
April 11, 2024 14:45 4m 37s
Merge pull request #10 from kzinovjev/main Build and test #83: Commit 6020513 pushed by lohedges
April 8, 2024 11:22 12s main
main
April 8, 2024 11:22 12s
Fork sync Build and test #82: Pull request #10 opened by kzinovjev
April 8, 2024 11:04 12s kzinovjev:main
kzinovjev:main
April 8, 2024 11:04 12s