openff.bespokefit.schema.targets.BaseTargetSchema

model openff.bespokefit.schema.targets.BaseTargetSchema[source]

Bases: SchemaBase, ABC

The base class for models which store information about fitting targets.

Fields

calculation_specification (Optional[Union[openff.bespokefit.schema.tasks.Torsion1DTaskSpec, openff.bespokefit.schema.tasks.HessianTaskSpec, openff.bespokefit.schema.tasks.OptimizationTaskSpec]])
extras (Dict[str, str])
reference_data (Optional[Union[Any, openff.bespokefit.schema.targets.LocalQCData[Any], openff.bespokefit.schema.targets.BespokeQCData[Any]]])
weight (pydantic.types.PositiveFloat)

field weight: pydantic.types.PositiveFloat = 1.0

The amount to weight the target by.

Constraints

exclusiveMinimum = 0

field reference_data: Optional[Union[Any, LocalQCData[Any], BespokeQCData[Any]]] = None

field calculation_specification: Optional[Union[Torsion1DTaskSpec, HessianTaskSpec, OptimizationTaskSpec]] = None

field extras: Dict[str, str] = {}: Extra settings to use for the target. Optimizer specific settings (e.g. whether a target should be set to remote in ForceBalance) should be included here.

abstract classmethod bespoke_task_type() → Literal['torsion1d', 'optimization', 'hessian'][source]: Returns the type of task which will be required to generate the reference data for this type of target.