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Fix typo in passing device when loading custom MACE models. Build and test #151: Commit 627f35a pushed by lohedges
August 13, 2024 13:55 3m 4s feature_aev
feature_aev
August 13, 2024 13:55 3m 4s
Fix missing _has_nnpops variable. Build and test #150: Commit 8e5ffc7 pushed by lohedges
August 13, 2024 13:44 3m 7s feature_aev
feature_aev
August 13, 2024 13:44 3m 7s
Refactor to remove code duplication. Build and test #149: Commit 4c09678 pushed by lohedges
August 12, 2024 09:07 3m 8s feature_aev
feature_aev
August 12, 2024 09:07 3m 8s
Blacken. Build and test #148: Commit db9df87 pushed by lohedges
August 10, 2024 08:05 3m 11s feature_aev
feature_aev
August 10, 2024 08:05 3m 11s
Blacken. Build and test #147: Commit 65e3458 pushed by lohedges
August 10, 2024 07:19 3m 13s feature_aev
feature_aev
August 10, 2024 07:19 3m 13s
Add support for custom species to EMLECalculator. Build and test #146: Commit 6343935 pushed by lohedges
August 9, 2024 14:07 3m 19s feature_aev
feature_aev
August 9, 2024 14:07 3m 19s
Add support for custom models and species. Build and test #145: Commit 8ce4be2 pushed by lohedges
August 9, 2024 13:33 3m 3s feature_aev
feature_aev
August 9, 2024 13:33 3m 3s
Add support for custom models and species. Build and test #144: Commit a8d8a75 pushed by lohedges
August 9, 2024 13:25 3m 17s feature_aev
feature_aev
August 9, 2024 13:25 3m 17s
Move _get_neighbour_pairs to base class and make static. Build and test #143: Commit 0ffc0c4 pushed by lohedges
August 9, 2024 12:20 3m 9s feature_aev
feature_aev
August 9, 2024 12:20 3m 9s
Rename patches module. Build and test #142: Commit 044305c pushed by lohedges
August 9, 2024 11:40 3m 16s feature_aev
feature_aev
August 9, 2024 11:40 3m 16s
Refactor emle.models. Build and test #141: Commit 2801769 pushed by lohedges
August 9, 2024 11:23 3m 0s feature_aev
feature_aev
August 9, 2024 11:23 3m 0s
Merge pull request #25 from JMorado/feature_mace Build and test #140: Commit b546e40 pushed by lohedges
August 9, 2024 10:54 3m 4s feature_aev
feature_aev
August 9, 2024 10:54 3m 4s
Fix polarisability prediction. Need to square the result. Build and test #139: Commit 44577c5 pushed by lohedges
August 7, 2024 14:17 3m 8s feature_aev
feature_aev
August 7, 2024 14:17 3m 8s
Use os.path.join to create resource directory path. Build and test #138: Commit 2b19eb8 pushed by lohedges
August 1, 2024 08:47 3m 5s feature_aev
feature_aev
August 1, 2024 08:47 3m 5s
Validate required keys are in model file. Build and test #137: Commit 7bf9bd6 pushed by lohedges
July 31, 2024 16:56 2m 57s feature_aev
feature_aev
July 31, 2024 16:56 2m 57s
Merge pull request #24 from chemle/fix_23 Build and test #136: Commit 9acbca4 pushed by lohedges
July 31, 2024 15:39 14s main
main
July 31, 2024 15:39 14s
Fix issue #23 Build and test #135: Pull request #24 synchronize by lohedges
July 31, 2024 15:21 15s fix_23
fix_23
July 31, 2024 15:21 15s
Remove redundant E_ind calculation. Build and test #134: Commit f4ab339 pushed by lohedges
July 31, 2024 15:21 4m 41s fix_23
fix_23
July 31, 2024 15:21 4m 41s
Fix issue #23 Build and test #133: Pull request #24 opened by lohedges
July 31, 2024 15:17 12s fix_23
fix_23
July 31, 2024 15:17 12s
Don't compute induced dipoles unless necessary. [closes #23] Build and test #132: Commit 2515ab6 pushed by lohedges
July 31, 2024 15:16 4m 50s fix_23
fix_23
July 31, 2024 15:16 4m 50s
Mask the AEV features. Build and test #131: Commit 18e1f49 pushed by lohedges
July 31, 2024 13:22 3m 6s feature_aev
feature_aev
July 31, 2024 13:22 3m 6s
Detach tensors. Build and test #130: Commit c2ecaa3 pushed by lohedges
July 31, 2024 12:06 5m 12s main
main
July 31, 2024 12:06 5m 12s
Fix issues mixing NumPy arrays and Tensors. Build and test #129: Commit c1f6fbf pushed by lohedges
July 31, 2024 11:57 4m 44s main
main
July 31, 2024 11:57 4m 44s
Add alpha_model option to modules and decouple model files from repo. Build and test #128: Commit 417014e pushed by lohedges
July 31, 2024 11:40 2m 48s feature_aev
feature_aev
July 31, 2024 11:40 2m 48s
Energy needs to be an array/tensor. Build and test #127: Commit 1c28f7c pushed by lohedges
July 29, 2024 15:23 4m 45s main
main
July 29, 2024 15:23 4m 45s