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materialsproject / atomate2 Public

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Molecule for forcefield#1127

Open

yaoyi92 wants to merge 6 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom

yaoyi92:mol_for_forcefieldyaoyi92/atomate2:mol_for_forcefieldCopy head branch name to clipboard

Conversation Commits6 (6)Checks Files changed

Open

Molecule for forcefield#1127
yaoyi92 wants to merge 6 commits intomaterialsproject:mainfrom
yaoyi92:mol_for_forcefield

Commits

Commits on Apr 21, 2025

output ForceFieldStructureTaskDocument or ForceFieldMoleculeTaskDocument based on the input type of mol_or_struct.
yaoyi92
committed
add from_ase_task_doc func back in ase/schemas.py
yaoyi92
committed
add or ForceFieldMoleculeTaskDocument in the function descriptions
yaoyi92
committed
update ForceFieldTaskDocument to ForceFieldStructureTaskDocument
yaoyi92
committed
pick the correct mdareporter version
yaoyi92
committed

Commits on Jun 16, 2025

Merge branch 'main' into mol_for_forcefield
JaGeo
authored

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