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materialsproject / atomate2 Public

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Allow optimizer to be configured for MACE/GAP#615

Merged

janosh merged 9 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom CompRhys:mainCompRhys/atomate2:mainCopy head branch name to clipboard

Nov 17, 2023

+9-4

Conversation Commits9 (9)Checks Files changed

Commits

Commits on Nov 15, 2023

fea: add MACE RelaxMaker and StaticMaker
CompRhys
committed
fea: add mace to reqs
CompRhys
committed
doc: add placeholders for the task_doc_kwargs and optimizer_kwargs
CompRhys
committed
fix: pin test to use float64 as model trained as double
CompRhys
committed
fix: set dtypes for tests
CompRhys
committed

Commits on Nov 17, 2023

fea: allow optimizer to be configured for MACE/GAP
CompRhys
authored
fix: optimizer_kwargs -> self.optimizer_kwargs
CompRhys
authored
Merge branch 'main' of github.com:CompRhys/atomate2
CompRhys
committed
fix: bad merge
CompRhys
committed

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