openff.bespokefit.executor.executor.BespokeExecutorOutput

model openff.bespokefit.executor.executor.BespokeExecutorOutput[source]

Bases: BaseModel

A model that stores the current output of running bespoke fitting workflow including any partial or final results.

Fields

results (Optional[openff.bespokefit.schema.results.BespokeOptimizationResults])
smiles (str)
stages (List[openff.bespokefit.executor.executor.BespokeExecutorStageOutput])

field smiles: str [Required]: The SMILES representation of the molecule that the bespoke parameters are being generated for.

field stages: List[BespokeExecutorStageOutput] [Required]: The outputs from each stage in the bespoke fitting process.

field results: Optional[BespokeOptimizationResults] = None: The final result of the bespoke optimization if the full workflow is finished, or None otherwise.

property bespoke_force_field: Optional[ForceField]: The final bespoke force field if the bespoke fitting workflow is complete.

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

property error: Optional[str]: The error that caused the fitting to fail if any

classmethod from_response(response: CoordinatorGETResponse) → _T[source]: Creates an instance of this object from the response from a bespoke coordinator service.