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Separate class for core EMLE functionality Build and test #183: Pull request #28 opened by kzinovjev
October 21, 2024 19:04 4m 13s kzinovjev:emle-train
kzinovjev:emle-train
October 21, 2024 19:04 4m 13s
Merge pull request #27 from chemle/feature_calculator_refactor Build and test #182: Commit 9fbb809 pushed by lohedges
October 17, 2024 20:49 4m 25s main
main
October 17, 2024 20:49 4m 25s
Refactor calculator to use EMLE Torch module Build and test #181: Pull request #27 synchronize by lohedges
October 17, 2024 20:44 18s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:44 18s
Store custom species as a model attribute. Build and test #180: Commit 5487829 pushed by lohedges
October 17, 2024 20:44 4m 23s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:44 4m 23s
Refactor calculator to use EMLE Torch module Build and test #179: Pull request #27 synchronize by lohedges
October 17, 2024 20:41 14s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:41 14s
Pass missing species kwarg. Build and test #178: Commit 0427cec pushed by lohedges
October 17, 2024 20:41 4m 9s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:41 4m 9s
Refactor calculator to use EMLE Torch module Build and test #177: Pull request #27 synchronize by lohedges
October 17, 2024 20:36 15s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:36 15s
Pass all kwargs to ANI2xEMLE in optimised Sire callback. Build and test #176: Commit afc02b9 pushed by lohedges
October 17, 2024 20:36 4m 29s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:36 4m 29s
Refactor calculator to use EMLE Torch module Build and test #175: Pull request #27 synchronize by lohedges
October 17, 2024 20:34 13s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:34 13s
Refactor calculator to use EMLE Torch module Build and test #173: Pull request #27 synchronize by lohedges
October 17, 2024 20:33 17s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:33 17s
Refactor calculator to use EMLE Torch module Build and test #171: Pull request #27 synchronize by lohedges
October 17, 2024 20:26 16s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:26 16s
Add atomic_numbers kwarg to allow use of NNPOps for AEVs. Build and test #170: Commit 3f8a6b7 pushed by lohedges
October 17, 2024 20:26 4m 24s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 20:26 4m 24s
Refactor calculator to use EMLE Torch module Build and test #169: Pull request #27 opened by lohedges
October 17, 2024 17:47 13s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 17:47 13s
Remove redundant import. Build and test #168: Commit c4f40c1 pushed by lohedges
October 17, 2024 17:47 4m 17s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 17:47 4m 17s
More refactoring to remove duplicate input validation. Build and test #167: Commit 5273367 pushed by lohedges
October 17, 2024 17:42 4m 29s feature_calculator_refactor
feature_calculator_refactor
October 17, 2024 17:42 4m 29s
Merge pull request #26 from chemle/feature_aev Build and test #166: Commit 9b8d7c3 pushed by lohedges
October 10, 2024 15:07 18s main
main
October 10, 2024 15:07 18s
Switch to AEV based models Build and test #165: Pull request #26 opened by lohedges
October 10, 2024 14:32 15s feature_aev
feature_aev
October 10, 2024 14:32 15s
Add section on emle.models module. Build and test #164: Commit 1a1e9dc pushed by lohedges
October 10, 2024 14:19 3m 52s feature_aev
feature_aev
October 10, 2024 14:19 3m 52s
Update default model names. Build and test #163: Commit 70db930 pushed by lohedges
October 1, 2024 08:13 4m 1s feature_aev
feature_aev
October 1, 2024 08:13 4m 1s
Pass user defined model through to ANI2xEMLE constructor. Build and test #162: Commit b046f9f pushed by lohedges
September 2, 2024 14:54 4m 6s feature_aev
feature_aev
September 2, 2024 14:54 4m 6s
Update environment files. Build and test #161: Commit 8be242a pushed by lohedges
August 18, 2024 12:28 15s feature_aev
feature_aev
August 18, 2024 12:28 15s
Test that models can calculate energies and gradients. Build and test #159: Commit 1e7281f pushed by lohedges
August 14, 2024 13:57 4m 13s feature_aev
feature_aev
August 14, 2024 13:57 4m 13s
Need to install using conda and pip. Build and test #158: Commit e74ce0e pushed by lohedges
August 14, 2024 13:16 4m 24s feature_aev
feature_aev
August 14, 2024 13:16 4m 24s
Need to install using conda and pip. Build and test #157: Commit 4d44c4d pushed by lohedges
August 14, 2024 13:10 2m 35s feature_aev
feature_aev
August 14, 2024 13:10 2m 35s
Need to use pip to install test dependencies. Build and test #156: Commit ab38a0c pushed by lohedges
August 14, 2024 13:00 2m 11s feature_aev
feature_aev
August 14, 2024 13:00 2m 11s