FittingData

pydantic model atomate2.common.schemas.elastic.FittingData

Data used to fit elastic tensors.

field cauchy_stresses: list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]] | None = None

The Cauchy stresses used to fit the elastic tensor.

field strains: list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]] | None = None

The strains used to fit the elastic tensor.

field pk_stresses: list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]] | None = None

The Piola-Kirchoff stresses used to fit the elastic tensor.

field deformations: list[Tuple[Tuple[float, float, float], Tuple[float, float, float], Tuple[float, float, float]]] | None = None

The deformations corresponding to each strain state.

field uuids: list[str] | None = None

The uuids of the deformation jobs.

field job_dirs: list[str | None] | None = None

The directories where the deformation jobs were run.

field failed_uuids: list[str] | None = None

The uuids of perturbations that were not completed