AnalysisSummary

pydantic model atomate2.cp2k.schemas.task.AnalysisSummary

Calculation relaxation summary.

field delta_volume: float = None

Absolute change in volume

field delta_volume_as_percent: float = None

Percentage change in volume

field max_force: float = None

Maximum force on the atoms

field warnings: list[str] = None

Warnings from the VASP drone

field errors: list[str] = None

Errors from the VASP drone

classmethod from_cp2k_calc_docs(calc_docs)

Create analysis summary from CP2K calculation documents.

Parameters:

calc_docs (list[Calculation]) – VASP calculation documents.

Returns:

The relaxation analysis.

Return type:

AnalysisSummary