OrigInputs

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

Bases: CalculationInput

Maintained for backward compatibility - deprecated.

Parameters:

  • incar (Annotated[dict[str, Any] | None, BeforeValidator(func=~emmet.core.types.typing._deser_json_like, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.typing._ser_json_like, return_type=PydanticUndefined, when_used=always)])

  • kpoints (Annotated[KpointsTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.kpoints_adapter.kpoints_deserializer, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.kpoints_adapter.kpoints_serializer, return_type=dict[str, Any], when_used=always)] | None)

  • nkpoints (int | None)

  • potcar_spec (list[PotcarSpec] | None)

  • potcar (list[str] | None)

  • potcar_type (list[str] | None)

  • parameters (Annotated[dict[str, Any] | None, BeforeValidator(func=~emmet.core.types.typing._deser_json_like, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.typing._ser_json_like, return_type=PydanticUndefined, when_used=always)])

  • lattice_rec (Annotated[LatticeTypeVar, BeforeValidator(func=~emmet.core.types.pymatgen_types.lattice_adapter.<lambda>, json_schema_input_type=PydanticUndefined), WrapSerializer(func=~emmet.core.types.pymatgen_types.lattice_adapter.<lambda>, return_type=~emmet.core.types.pymatgen_types.lattice_adapter.MSONableTypedLatticeDict, when_used=always)] | 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)

  • is_hubbard (bool)

  • hubbards (Annotated[dict[str, float] | None, BeforeValidator(func=~emmet.core.types.typing._dict_items_zipper, json_schema_input_type=PydanticUndefined)])

model_post_init(_OrigInputs__context)

Override this method to perform additional initialization after __init__ and model_construct. This is useful if you want to do some validation that requires the entire model to be initialized.

model_config: ClassVar[ConfigDict] = {}

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