CalcQualitySummary

class atomate2.lobster.schemas.CalcQualitySummary(*, minimal_basis, charge_spilling, charge_comparisons=None, band_overlaps_analysis=None, dos_comparisons=None)

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(dir_name, calc_quality_kwargs=None)

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

Parameters:

• dir_name (path or str) – The path to the folder containing the calculation outputs.

• calc_quality_kwargs (dict) – kwargs to change calc quality analysis options in lobsterpy.

Returns:

A task document summarizing quality of the lobster calculation.

Return type:

CalcQualitySummary

model_config = {}

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