BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.targets.VibrationTargetSchema

model openff.bespokefit.schema.targets.VibrationTargetSchema

Bases: BaseTargetSchema

A model which stores information about a vibration fitting target.

Fields

• calculation_specification (Optional[openff.bespokefit.schema.tasks.HessianTaskSpec])

• mode_reassignment (Optional[Literal['permute', 'overlap']])

• reference_data (Optional[Union[openff.bespokefit.schema.targets.LocalQCData[AtomicResult], openff.bespokefit.schema.targets.BespokeQCData[HessianTaskSpec], openff.qcsubmit.results.results.BasicResultCollection]])

• type (Literal['Vibration'])

field type: Literal['Vibration'] = 'Vibration'

field reference_data: Optional[Union[LocalQCData[AtomicResult], BespokeQCData[HessianTaskSpec], BasicResultCollection]] = None

The reference QC data (either existing or to be generated on the fly) to fit against.

field calculation_specification: Optional[HessianTaskSpec] = None

The specification for the reference hessian calculation, also acts as a provenance source.

field mode_reassignment: Optional[Literal['permute', 'overlap']] = None

The (optional) method by which to re-assign normal modes.

classmethod bespoke_task_type() → Literal['hessian']