OutputDoc

class emmet.core.tasks.OutputDoc(**data)

Bases: BaseModel

Parameters:

  • 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)

  • density (float | None)

  • energy (float | None)

  • forces (list[list[float]] | None)

  • stress (list[list[float]] | None)

  • energy_per_atom (float | None)

  • bandgap (float | None)

classmethod from_vasp_calc_doc(calc_doc, trajectory=None)

Create a summary of VASP calculation outputs from a VASP calculation document.

This will first look for ionic steps in the calculation document. If found, will use it and ignore the trajectory. If not, will get ionic steps from the trajectory.

Return type:

OutputDoc

Parameters:

Parameters

calc_doc

A VASP calculation document.

trajectory

An emmet-core Trajectory.

Returns

OutputDoc

The calculation output summary.

model_config: ClassVar[ConfigDict] = {}

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