ForceFieldMoleculeTaskDocument

class atomate2.forcefields.schemas.ForceFieldMoleculeTaskDocument(*, forcefield_name=None, forcefield_version='Unknown', dir_name=None, included_objects=None, objects=None, is_force_converged=None, charge=None, spin_multiplicity=None, natoms=None, elements=None, nelements=None, nelectrons=None, composition=None, composition_reduced=None, formula_alphabetical=None, formula_pretty=None, formula_anonymous=None, chemsys=None, symmetry=None, species_hash=None, coord_hash=None, molecule=None, input=None, output=None, ase_calculator_name=None, state=None, energy_downhill=None, tags=None)[source]

Bases: AseMoleculeTaskDoc, ForceFieldMeta

Document containing information on molecule manipulation using a force field.

Parameters:

  • forcefield_name (str | None)

  • forcefield_version (str | None)

  • dir_name (str | None)

  • included_objects (list[AseObject] | None)

  • objects (dict[AseObject, Any] | None)

  • is_force_converged (bool | None)

  • charge (int | None)

  • spin_multiplicity (int | None)

  • natoms (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)

  • nelectrons (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_alphabetical (str | None)

  • formula_pretty (str | None)

  • formula_anonymous (str | None)

  • chemsys (str | None)

  • symmetry (PointGroupData | None)

  • species_hash (str | None)

  • coord_hash (str | None)

  • molecule (Molecule)

  • input (InputDoc)

  • output (OutputDoc)

  • ase_calculator_name (str)

  • state (TaskState | None)

  • energy_downhill (bool | None)

  • tags (list[str] | None)

classmethod from_ase_task_doc(ase_task_doc, **task_document_kwargs)[source]

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

model_config = {}

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