AnalysisDoc

class emmet.core.tasks.AnalysisDoc(**data)

Bases: BaseModel

Parameters:

• delta_volume (float | None)

• delta_volume_percent (float | None)

• max_force (float | None)

• warnings (list[str] | None)

• errors (list[str] | None)

classmethod from_vasp_calc_docs(calcs_reversed, volume_change_warning_tol=0.2)

Create analysis summary from VASP calculation documents.

Return type:

AnalysisDoc

Parameters:

• calcs_reversed (list[Calculation])

• volume_change_warning_tol (float)

Parameters

calcs_reversed

A list of VASP calculation documents in reverse order .

volume_change_warning_tol

Maximum volume change allowed in VASP relaxations before the calculation is tagged with a warning.

Returns

AnalysisDoc

The relaxation analysis.

model_config: ClassVar[ConfigDict] = {}

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