CalcQualitySummary

pydantic model atomate2.lobster.schemas.CalcQualitySummary

Model describing the calculation quality of lobster run.

field minimal_basis: bool [Required]

Denotes whether the calculation used the minimal basis for the LOBSTER computation

field charge_spilling: ChargeSpilling [Required]

Model describing the charge spilling from the LOBSTER runs

field charge_comparisons: ChargeComparisons | None = None

Model describing the charge sign comparison results

field band_overlaps_analysis: BandOverlapsComparisons | None = None

Model describing the band overlap file analysis results

field dos_comparisons: DosComparisons | None = None

Model describing the VASP and LOBSTER PDOS comparisons results

classmethod from_directory(dir_name, calc_quality_kwargs=None)

Create 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