BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.results.BaseOptimizationResults

model openff.bespokefit.schema.results.BaseOptimizationResults

Bases: SchemaBase, ABC

A class for storing the results of a general force field optimization.

Fields

• input_schema (Optional[Any])

• stages (List[openff.bespokefit.schema.results.OptimizationStageResults])

• type (Literal['base-results'])

field type: Literal['base-results'] = 'base-results'

field input_schema: Optional[Any] = None

The schema defining the input to the optimization.

field stages: List[OptimizationStageResults] = []

The results of each of the fitting states.

property initial_parameter_values: Optional[Dict[BaseSMIRKSParameter, Dict[str, pint.Quantity]]]

A list of the refit force field parameters.

property refit_force_field: Optional[str]

Return the final refit force field.

property refit_parameter_values: Optional[Dict[BaseSMIRKSParameter, Dict[str, pint.Quantity]]]

A list of the refit force field parameters.

property status: Literal['waiting', 'running', 'errored', 'success']