CalcQualitySummary

class emmet.core.lobster.CalcQualitySummary(**data)

Bases: BaseModel

Model describing the calculation quality of lobster run.

Parameters:

• minimal_basis (bool)

• charge_spilling (ChargeSpilling)

• charge_comparisons (ChargeComparisons | None)

• band_overlaps_analysis (BandOverlapsComparisons | None)

• dos_comparisons (DosComparisons | None)

classmethod from_directory(cls, dir_name, calc_quality_kwargs=None)

Make a LOBSTER calculation quality summary from directory with LOBSTER files.

Return type:

Self

Parameters:

• dir_name (str | Path)

• calc_quality_kwargs (dict | None)

Parameters

dir_namepath or str

The path to the folder containing the calculation outputs.

calc_quality_kwargsdict

kwargs to change calc quality analysis options in lobsterpy.

Returns

CalcQualitySummary

A task document summarizing quality of the lobster calculation.

model_config: ClassVar[ConfigDict] = {}

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