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.

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.