AnalysisSummary¶

class atomate2.cp2k.schemas.task.AnalysisSummary(*, delta_volume=None, delta_volume_as_percent=None, max_force=None, warnings=None, errors=None)[source]¶

Bases: BaseModel

Calculation relaxation summary.

Parameters:

delta_volume (float)
delta_volume_as_percent (float)
max_force (float)
warnings (list[str])
errors (list[str])

classmethod from_cp2k_calc_docs(calc_docs)[source]¶

Create analysis summary from CP2K calculation documents.

Parameters:: calc_docs (list[Calculation]) – VASP calculation documents.
Returns:: The relaxation analysis.
Return type:: AnalysisSummary

model_config = {}¶: Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].