PotcarSpec

class emmet.core.vasp.calculation.PotcarSpec(**data)

Bases: BaseModel

Document defining a VASP POTCAR specification.

Parameters:

titel (str | None)
hash (str | None)
summary_stats (TypedPotcarSummaryStatsDict | None)

classmethod from_potcar_single(potcar_single)

Get a PotcarSpec from a PotcarSingle.

Return type:: Self
Parameters:: potcar_single (PotcarSingle)

Parameters

potcar_single: A potcar single object.

Returns

PotcarSpec: A potcar spec.

classmethod from_potcar(potcar)

Get a list of PotcarSpecs from a Potcar.

Return type:: list[PotcarSpec]
Parameters:: potcar (Potcar)

Parameters

potcar: A potcar object.

Returns

list[PotcarSpec]: A list of potcar specs.

classmethod from_file(file_path)

Get a list of PotcarSpecs from a Potcar.

Return type:: list[PotcarSpec]
Parameters:: file_path (str | Path)

Parameters

file_path : str or Path of the POTCAR

Returns

list[PotcarSpec]: A list of potcar specs.

model_config: ClassVar[ConfigDict] = {}: Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].