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materialsproject / atomate2 Public

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Add MatterSim, Allegro and OCP models (`fairchem-core`) to `ase_calculators`#1079

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janosh wants to merge 6 commits intomainmaterialsproject/atomate2:mainfrom

more-mlffsmaterialsproject/atomate2:more-mlffsCopy head branch name to clipboard

Conversation Commits6 (6)Checks Files changed

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Add MatterSim, Allegro and OCP models (`fairchem-core`) to `ase_calculators`#1079
janosh wants to merge 6 commits intomainfrom
more-mlffs

Commits

Commits on Dec 7, 2024

fix typos + minor qha.py refactor + fix mypy "VaspInputGenerator" supertype defines the argument type as "bool | list[str]"
janosh
committed
add Allegro, OCP and MatterSim to ase_calculator
janosh
committed
add MatterSim and SevenNet to test_ext_load
janosh
committed
test energy and forces produced by MLFFs in test_ext_load
janosh
committed
pyproject use mattersim>=1.0.0rc9
janosh
committed

Commits on Dec 23, 2024

bump mattersim to v1.0.1rc1
janosh
committed

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