PhononQHADoc

class atomate2.common.schemas.qha.PhononQHADoc(*, 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=None, temperatures=None, bulk_modulus=None, thermal_expansion=None, helmholtz_volume=None, volume_temperature=None, gibbs_temperature=None, bulk_modulus_temperature=None, heat_capacity_p_numerical=None, gruneisen_temperature=None, pressure=None, t_max=None, volumes=None, free_energies=None, heat_capacities=None, entropies=None, formula_units=None, supercell_matrix=None, **extra_data)[source]

Bases: StructureMetadata

Collection of all data produced by the QHA workflow.

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 | None)

  • temperatures (list[float] | None)

  • bulk_modulus (float | None)

  • thermal_expansion (list[float] | None)

  • helmholtz_volume (list[list[float]] | None)

  • volume_temperature (list[float] | None)

  • gibbs_temperature (list[float] | None)

  • bulk_modulus_temperature (list[float] | None)

  • heat_capacity_p_numerical (list[float] | None)

  • gruneisen_temperature (list[float] | None)

  • pressure (float | None)

  • t_max (float | None)

  • volumes (list[float] | None)

  • free_energies (list[list[float]] | None)

  • heat_capacities (list[list[float]] | None)

  • entropies (list[list[float]] | None)

  • formula_units (int | None)

  • supercell_matrix (tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None)

  • extra_data (Any)

classmethod from_phonon_runs(structure, volumes, temperatures, electronic_energies, free_energies, heat_capacities, entropies, supercell_matrix, t_max=None, pressure=None, formula_units=None, eos_type='vinet', **kwargs)[source]

Generate QHA results.

Parameters:

  • structure (Structure object)

  • volumes (list of floats)

  • temperatures (list of floats)

  • electronic_energies (list of list of floats)

  • free_energies (list of list of floats)

  • heat_capacities (list of list of floats)

  • entropies (list of list of floats)

  • supercell_matrix (list of list of floats)

  • t_max (float)

  • pressure (float)

  • eos_type (string) – determines eos type used for the fit

  • kwargs (dict) – Additional keywords to pass to this method

  • formula_units (int | None)

Return type:

.PhononQHADoc

model_config = {'extra': 'allow'}

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