MultiMDOutput

class atomate2.vasp.schemas.md.MultiMDOutput(*, nsites=None, elements=None, nelements=None, composition=None, composition_reduced=None, formula_pretty=None, formula_anonymous=None, chemsys=None, volume=None, density=None, density_atomic=None, symmetry=None, structure='Final structure of the last step of the flow', vasp_dir='Path to the last vasp folder of the flow', traj_ids='List of uuids of the MD calculations in the flow', full_traj_ids='List of uuids of the MD calculations in the flow and in previous linked flows')[source]

Bases: StructureMetadata

Output of a MultiMD Flow.

Parameters:

  • nsites (int | None)

  • elements (list[Annotated[ElementTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.element_adapter.<lambda>, return_type=str, when_used=always)]] | None)

  • nelements (int | None)

  • composition (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • composition_reduced (Annotated[CompositionTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.composition_adapter.<lambda>, return_type=dict[str, float], when_used=always)] | None)

  • formula_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • volume (float | None)

  • density (float | None)

  • density_atomic (float | None)

  • symmetry (SymmetryData | None)

  • structure (Structure)

  • vasp_dir (str)

  • traj_ids (list[str])

  • full_traj_ids (list[str])

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].