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Pull requests: FAIR-Chem/fairchem

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Pull requests list

Add hydra entrypoint enhancement New feature or request minor Minor version release
#867 opened Sep 20, 2024 by rayg1234 • Draft
2 tasks
Make eqv2 old to hydra converter work with old old configs :'( enhancement New feature or request patch Patch version release
#856 opened Sep 17, 2024 by misko Loading…
1
move escn to deprecated deprecation Code deprecation patch Patch version release
#851 opened Sep 12, 2024 by misko Loading…
4
Fix edge_rot_mat initalization enhancement New feature or request patch Patch version release
#847 opened Sep 12, 2024 by misko • Draft
Move from torch.cuda.amp to torch.autocast; Add tests for amp enhancement New feature or request patch Patch version release
#838 opened Sep 9, 2024 by misko Loading…
16
Make generate_graph from GraphModelMixin standalone
#836 opened Sep 6, 2024 by EricZQu Loading…
5
add better solvent placement logic enhancement New feature or request patch Patch version release
#835 opened Sep 6, 2024 by mshuaibii Loading…
5
add safety loss for force
#834 opened Sep 5, 2024 by misko • Draft
Add tests for hydra gemnet OC scaling factor generation and loading; Raise error on fail to load scaling factors bug Something isn't working patch Patch version release
#831 opened Sep 5, 2024 by misko Loading…
10
EquiformerV2 fails rotational equivariance test
#823 opened Aug 25, 2024 by curtischong Loading…
5
General loss and metrics functions enhancement New feature or request minor Minor version release
#821 opened Aug 22, 2024 by lbluque • Draft
1
add option to clip grad by value enhancement New feature or request patch Patch version release
#810 opened Aug 14, 2024 by misko Loading…
3
Add ODAC checkpoints to calculator load unit tests
#766 opened Jul 16, 2024 by zulissimeta Loading…
1
OCPCalculator to FAIRChemCalculator dont-close
#722 opened Jun 4, 2024 by HabibOmar Loading…
5
OptimizableBatch and stress relaxations enhancement New feature or request minor Minor version release
#718 opened May 28, 2024 by lbluque Loading…
5 tasks done
24
BalancedBatchSampler QoL Updates dont-close enhancement New feature or request
#566 opened Aug 24, 2023 by nimashoghi • Draft
2 tasks done
2
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