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Set qm_charge via constructor or forward plus TorchScript fixes. Build and test #241: Commit c57c50f pushed by lohedges
November 18, 2024 10:20 3m 34s fix_total_charge
fix_total_charge
November 18, 2024 10:20 3m 34s
Set qm_charge via constructor or forward plus TorchScript fixes. Build and test #239: Commit 9c3ed37 pushed by lohedges
November 18, 2024 10:11 3m 54s fix_total_charge
fix_total_charge
November 18, 2024 10:11 3m 54s
Use total charge from ORCA input during propagation Build and test #238: Pull request #37 opened by kzinovjev
November 17, 2024 15:24 3m 16s kzinovjev:total-charge-fix
kzinovjev:total-charge-fix
November 17, 2024 15:24 3m 16s
Merge pull request #36 from chemle/feature_train Build and test #237: Commit 73cc281 pushed by lohedges
November 14, 2024 14:03 5m 48s main
main
November 14, 2024 14:03 5m 48s
Add support for training custom EMLE models Build and test #236: Pull request #36 synchronize by lohedges
November 14, 2024 13:47 14s feature_train
feature_train
November 14, 2024 13:47 14s
Blacken. Build and test #235: Commit 07769dd pushed by lohedges
November 14, 2024 13:47 3m 51s feature_train
feature_train
November 14, 2024 13:47 3m 51s
EMLE training Build and test #234: Pull request #35 synchronize by kzinovjev
November 14, 2024 13:26 18s kzinovjev:emle-train
kzinovjev:emle-train
November 14, 2024 13:26 18s
EMLE training Build and test #233: Pull request #35 reopened by kzinovjev
November 14, 2024 13:26 3m 39s kzinovjev:emle-train
kzinovjev:emle-train
November 14, 2024 13:26 3m 39s
Fix units. Model uses Angstrom and kcal/mol. Build and test #232: Commit 96baa28 pushed by lohedges
November 14, 2024 12:21 4m 44s main
main
November 14, 2024 12:21 4m 44s
EMLE training Build and test #231: Pull request #35 synchronize by kzinovjev
November 6, 2024 17:53 3m 31s kzinovjev:emle-train
kzinovjev:emle-train
November 6, 2024 17:53 3m 31s
EMLE training Build and test #230: Pull request #35 synchronize by JMorado
November 6, 2024 17:25 3m 24s kzinovjev:emle-train
kzinovjev:emle-train
November 6, 2024 17:25 3m 24s
EMLE training Build and test #229: Pull request #35 synchronize by JMorado
November 6, 2024 16:53 18s kzinovjev:emle-train
kzinovjev:emle-train
November 6, 2024 16:53 18s
Add support for training custom EMLE models Build and test #228: Pull request #36 synchronize by lohedges
November 6, 2024 13:09 14s feature_train
feature_train
November 6, 2024 13:09 14s
Store inputs to forward as private attributes. Build and test #227: Commit 8ec5bb5 pushed by lohedges
November 6, 2024 13:09 50s feature_train
feature_train
November 6, 2024 13:09 50s
Merge pull request #34 from chemle/feature_analyze Build and test #216: Commit b1f369c pushed by lohedges
November 1, 2024 15:03 4m 29s main
main
November 1, 2024 15:03 4m 29s
Feature analyze Build and test #215: Pull request #34 synchronize by lohedges
November 1, 2024 14:56 16s feature_analyze
feature_analyze
November 1, 2024 14:56 16s
Call methods on passed EMLEBase instance. Build and test #214: Commit 4e0ceb1 pushed by lohedges
November 1, 2024 14:56 4m 21s feature_analyze
feature_analyze
November 1, 2024 14:56 4m 21s
Feature analyze Build and test #213: Pull request #34 synchronize by lohedges
November 1, 2024 14:53 14s feature_analyze
feature_analyze
November 1, 2024 14:53 14s
Add EMLEPC class methods as static methods of EMLEBase module. Build and test #212: Commit 885ecf3 pushed by lohedges
November 1, 2024 14:53 16s feature_analyze
feature_analyze
November 1, 2024 14:53 16s
Feature analyze Build and test #211: Pull request #34 synchronize by lohedges
November 1, 2024 14:48 16s feature_analyze
feature_analyze
November 1, 2024 14:48 16s
Feature analyze Build and test #209: Pull request #34 synchronize by lohedges
November 1, 2024 14:44 13s feature_analyze
feature_analyze
November 1, 2024 14:44 13s
Make function names Pythonic. Build and test #208: Commit 39fe6c0 pushed by lohedges
November 1, 2024 14:44 4m 15s feature_analyze
feature_analyze
November 1, 2024 14:44 4m 15s
Feature analyze Build and test #207: Pull request #34 synchronize by lohedges
November 1, 2024 13:30 14s feature_analyze
feature_analyze
November 1, 2024 13:30 14s
Fix analyzer and add license header and __all__. Build and test #206: Commit d036fca pushed by lohedges
November 1, 2024 13:30 4m 14s feature_analyze
feature_analyze
November 1, 2024 13:30 4m 14s
Feature analyze Build and test #205: Pull request #34 opened by lohedges
November 1, 2024 13:20 15s feature_analyze
feature_analyze
November 1, 2024 13:20 15s