get_potcar_stats

emmet.builders.utils.get_potcar_stats(method='potcar', path_to_stored_stats=None)

Get the POTCAR stats used in MP calculations to validate POTCARs.

Return type:

dict[str, Any]

Parameters:

• method (Literal['potcar', 'pymatgen', 'stored'])

• path_to_stored_stats (Annotated[str | Path | DirEntry[str] | PathLike[str], PlainSerializer(func=~emmet.core.types.typing.<lambda>, return_type=str, when_used=always)] | None)

Args:

methodLiteral[str“potcar”,”pymatgen”,”stored”] = “potcar”

Method to generate the POTCAR stats: - “potcar”: regenerate stats from a user’s POTCAR library. - “pymatgen”: regenerate stats from the stored pymatgen

summary stats dict. This has the downside of the possibility of finding multiple matching POTCAR stats for older POTCAR releases. As of 25 March, 2024, it does not appear that the MP POTCARs have duplicates

• “stored”: load a stored dict of POTCAR stats.

path_to_stored_statsFSPathType or None

If FSPathType, the path to the stored summary stats file. If None, defaults to

importlib.resources.file(“emmet.builders.vasp”) / “mp_potcar_stats.json.gz”

Returns:

dict, of POTCAR summary stats.