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Merge pull request #31 from chemle/feature_species Build and test #196: Commit cd9633a pushed by lohedges
October 23, 2024 12:03 4m 27s main
main
October 23, 2024 12:03 4m 27s
Remove redundant attributes and kwargs now that the species are encoded in future models Build and test #195: Pull request #31 opened by lohedges
October 23, 2024 09:54 16s feature_species
feature_species
October 23, 2024 09:54 16s
Remove redundant attributes and kwargs. Build and test #194: Commit 053b18f pushed by lohedges
October 23, 2024 09:52 5m 28s feature_species
feature_species
October 23, 2024 09:52 5m 28s
Merge pull request #30 from kzinovjev/emle-train Build and test #193: Commit 7e54719 pushed by lohedges
October 23, 2024 09:48 15s feature_species
feature_species
October 23, 2024 09:48 15s
Merge pull request #30 from kzinovjev/emle-train Build and test #192: Commit 7e54719 pushed by lohedges
October 23, 2024 09:35 18s main
main
October 23, 2024 09:35 18s
Provide species list in model file Build and test #191: Pull request #30 opened by kzinovjev
October 23, 2024 09:26 4m 26s kzinovjev:emle-train
kzinovjev:emle-train
October 23, 2024 09:26 4m 26s
Merge pull request #29 from chemle/feature_base Build and test #190: Commit 760ac56 pushed by lohedges
October 22, 2024 17:09 14s main
main
October 22, 2024 17:09 14s
Add EMLE base model Build and test #189: Pull request #29 synchronize by lohedges
October 22, 2024 15:36 14s feature_base
feature_base
October 22, 2024 15:36 14s
Make k_Z a torch parameter and fix module methods. Build and test #188: Commit 85040b2 pushed by lohedges
October 22, 2024 15:36 4m 30s feature_base
feature_base
October 22, 2024 15:36 4m 30s
Add EMLE base model Build and test #187: Pull request #29 opened by lohedges
October 22, 2024 13:34 16s feature_base
feature_base
October 22, 2024 13:34 16s
Default to combined AEV model. Build and test #186: Commit 1bc96bf pushed by lohedges
October 22, 2024 13:09 4m 26s feature_base
feature_base
October 22, 2024 13:09 4m 26s
Fix types. Build and test #185: Commit c2f12f9 pushed by lohedges
October 22, 2024 11:54 4m 9s feature_base
feature_base
October 22, 2024 11:54 4m 9s
Remove unnecessary logging. Build and test #184: Commit 56da067 pushed by lohedges
October 22, 2024 10:56 4m 10s feature_base
feature_base
October 22, 2024 10:56 4m 10s
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