BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.results.OptimizationStageResults

model openff.bespokefit.schema.results.OptimizationStageResults

Bases: SchemaBase, ABC

The base class for data models which store the results of an optimization.

Fields

• error (Optional[openff.bespokefit.schema.schema.Error])

• provenance (Dict[str, str])

• refit_force_field (Optional[str])

• status (Literal['waiting', 'running', 'errored', 'success'])

field provenance: Dict[str, str] = {}

The versions of the software used to generate the results.

field status: Literal['waiting', 'running', 'errored', 'success'] = 'waiting'

The status of the optimization.

field error: Optional[Error] = None

The error, if any, that was raised while running.

field refit_force_field: Optional[str] = None

The XML contents of the refit force field.