CalculationInput

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

Bases: CalculationBaseModel

Document defining VASP calculation inputs.

Note that the following fields were formerly top-level fields on InputDoc, but are now properties of CalculationInput:

pseudo_potentials (Potcar) : summary of the POTCARs used in the calculation xc_override (str) : the exchange-correlation functional used if not

the one specified by POTCAR

is_lasph (bool) : how the calculation set LASPH (aspherical corrections) magnetic_moments (list of floats) : on-site magnetic moments

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)])

classmethod clean_inputs(config)

Ensure whitespace in parameters and Kpoints are serialized.

Return type:

Any

Parameters:

config (Any)

NOTE:

A change in VASP introduced whitespace into some parameters, for example <i type=”string” name=”GGA “>PE</I> was observed in VASP 6.4.3. This will lead to an incorrect return value from RunType. This validator will ensure that any already-parsed documents are fixed.

model_post_init(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.

Return type:

None

Parameters:

context (Any)

property poscar: Poscar | None

Return pymatgen object representing the POSCAR file.

property is_lasph: bool | None

Report if the calculation was run with aspherical corrections.

If self.parameters is populated, returns the value of LASPH from vasprun.xml, or its default value if not set (False).

If self.parameters isn’t populated (vasprun.xml wasn’t parsed), returns None.

property pseudo_potentials: Potcar | None

Summarize the pseudo-potentials used.

property xc_override: str | None

Report the exchange-correlation functional used.

property magnetic_moments: list[float] | None

Report initial magnetic moments assigned to each atom.

classmethod from_vasprun(vasprun, potcar_spec=None)

Create a VASP input document from a Vasprun object.

Return type:

Self

Parameters:

• vasprun (Vasprun)

• potcar_spec (list[PotcarSpec] | None)

Parameters

vasprun

A vasprun object.

potcar_speclist of dict

If specified, the POTCAR spec to override that of vasprun.xml

Returns

CalculationInput

The input document.

model_config: ClassVar[ConfigDict] = {}

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