AnalysisDoc¶

pydantic model atomate2.aims.schemas.task.AnalysisDoc[source]¶

Calculation relaxation summary.

Parameters:

delta_volume (float) – Absolute change in volume
delta_volume_as_percent (float) – Percentage change in volume
max_force (float) – Maximum force on the atoms
errors (List[str]) – Errors from the FHI-aims output

field delta_volume: float | None = None¶: Absolute change in volume

field delta_volume_as_percent: float | None = None¶: Percentage change in volume

field max_force: float | None = None¶: Maximum force on the atoms

field errors: list[str] | None = None¶: Errors from the FHI-aims output

classmethod from_aims_calc_docs(calc_docs)[source]¶

Create analysis summary from FHI-aims calculation documents.

Parameters:: calc_docs (List[.Calculation]) – FHI-aims calculation documents.
Returns:: Summary object
Return type:: .AnalysisDoc