pydantic model atomate2.lobster.schemas.CalcQualitySummary[source]#

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)[source]#

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

  • 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.


A task document summarizing quality of the lobster calculation.

Return type: