PartialSpinsDoc

class emmet.core.molecules.atomic.PartialSpinsDoc(**data)

Bases: PropertyDoc

Atomic partial charges of a molecule

Parameters:

• 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)

• property_name (str)

• property_id (str)

• molecule_id (MPculeID)

• deprecated (bool)

• deprecation_reasons (list[str] | None)

• level_of_theory (LevelOfTheory | None)

• solvent (str | None)

• lot_solvent (str | None)

• last_updated (datetime)

• origins (list[MolPropertyOrigin])

• warnings (list[str])

• method (str)

• partial_spins (list[float])

classmethod from_task(task, molecule_id, preferred_methods, deprecated=False, **kwargs)

Determine partial spins from a task document

Parameters:

• task (TaskDocument) – task document from which partial spins can be extracted

• molecule_id (MPculeID) – MPculeID

• preferred_methods (list[str]) – list of methods; by default, NBO7 and Mulliken, in that order

• kwargs – to pass to PropertyDoc

• deprecated (bool)

Returns:

model_config: ClassVar[ConfigDict] = {}

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