CalculationOutput

class emmet.core.vasp.calculation.CalculationOutput(**data)

Bases: CoreCalculationOutput

Wrapper for CoreCalculationOutput for parsing and storing larger fields.

Parameters:

• bandgap (float | None)

• cbm (float | None)

• density (float | None)

• direct_gap (float | None)

• dos_properties (Annotated[dict[str, dict[str, dict[str, float]]] | None, BeforeValidator(func=~emmet.core.vasp.calculation._deser_dos_properties, json_schema_input_type=PydanticUndefined)])

• efermi (float | None)

• energy (float | None)

• energy_per_atom (float | None)

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

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

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

• frequency_dependent_dielectric (FrequencyDependentDielectric | None)

• is_gap_direct (bool | None)

• is_metal (bool | None)

• locpot (dict[str, list[float]] | None)

• mag_density (float | None)

• optical_absorption_coeff (list[float] | None)

• outcar (TypedOutcarDict | None)

• structure (Annotated[StructureTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.structure_adapter.pop_empty_structure_keys, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.structure_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.structure_adapter.TypedStructureDict, when_used=always)] | None)

• transition (str | None)

• vbm (float | None)

• elph_displaced_structures (ElectronPhononDisplacedStructures | None)

• force_constants (list[list[tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]]]] | None)

• ionic_steps (list[IonicStep] | None)

• normalmode_eigenvals (list[float] | None)

• normalmode_eigenvecs (list[list[tuple[float, float, float]]] | None)

• normalmode_frequencies (list[float] | None)

• num_electronic_steps (list[int] | None)

• run_stats (RunStatistics | None)

classmethod from_vasp_outputs(vasprun, outcar, contcar, locpot=None, elph_poscars=None, store_trajectory=StoreTrajectoryOption.NO)

Create a VASP output document from VASP outputs.

Return type:

Self

Parameters:

• vasprun (Vasprun)

• outcar (Outcar | None)

• contcar (Poscar | None)

• locpot (Locpot | None)

• elph_poscars (list[Path] | None)

• store_trajectory (StoreTrajectoryOption | str)

Parameters

vasprun

A Vasprun object.

outcar

An Outcar object.

contcar

A Poscar object.

locpot

A Locpot object.

elph_poscars

Path to displaced electron-phonon coupling POSCAR files generated using PHON_LMC = True.

store_trajectory

Whether to store ionic steps as a pymatgen Trajectory object. Different value tune the amount of data from the ionic_steps stored in the Trajectory. If not NO, the ionic_steps field is left as None.

Returns

The VASP calculation output document.

model_config: ClassVar[ConfigDict] = {}

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