MoleculeThermoDoc

class emmet.core.molecules.thermo.MoleculeThermoDoc(**data)

Bases: PropertyDoc

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])

  • electronic_energy (float)

  • correction (bool)

  • base_level_of_theory (LevelOfTheory | None)

  • base_solvent (str | None)

  • base_lot_solvent (str | None)

  • correction_level_of_theory (LevelOfTheory | None)

  • correction_solvent (str | None)

  • correction_lot_solvent (str | None)

  • combined_lot_solvent (str | None)

  • zero_point_energy (float | None)

  • rt (float | None)

  • total_enthalpy (float | None)

  • total_entropy (float | None)

  • translational_enthalpy (float | None)

  • translational_entropy (float | None)

  • rotational_enthalpy (float | None)

  • rotational_entropy (float | None)

  • vibrational_enthalpy (float | None)

  • vibrational_entropy (float | None)

  • free_energy (float | None)

classmethod from_task(task, molecule_id, correction_task=None, deprecated=False, **kwargs)

Construct a thermodynamics document from a task

Parameters:

  • task (TaskDocument) – document from which thermodynamic properties can be extracted

  • molecule_id (MPculeID) – MPculeID

  • deprecated (bool) – bool. Is this document deprecated?

  • kwargs – to pass to PropertyDoc

  • correction_task (TaskDocument | None)

Returns:

model_config: ClassVar[ConfigDict] = {}

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