IonicStep

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

Bases: BaseModel

Document defining the information at each ionic step.

Parameters:

• e_fr_energy (float | None)

• e_wo_entrp (float | None)

• e_0_energy (float | None)

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

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

• electronic_steps (list[ElectronicStep] | None)

• num_electronic_steps (int | 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)

• extra_data (Any)

model_config: ClassVar[ConfigDict] = {'extra': 'allow'}

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