ForceFieldMoleculeTaskDocument

pydantic model atomate2.forcefields.schemas.ForceFieldMoleculeTaskDocument

Document containing information on molecule manipulation using a force field.

classmethod from_ase_task_doc(ase_task_doc, **task_document_kwargs)

Create a ForceFieldMoleculeTaskDocument from an AseTaskDoc.

Parameters:

• ase_task_doc (AseTaskDoc) – Task doc for the calculation

• task_document_kwargs (dict) – Additional keyword args passed to AseStructureTaskDoc().

Return type:

Self