BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.targets.LocalQCData

model openff.bespokefit.schema.targets.LocalQCData

Bases: GenericModel, Generic[QCDataType]

Fields

• qc_records (List[openff.bespokefit.schema.data.QCDataType])

• type (Literal['local'])

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

field qc_records: List[openff.bespokefit.schema.data.QCDataType] [Required]

A list of local QC results.

classmethod from_remote_records(qc_records: List[Tuple[TorsiondriveRecord, Molecule]]) → LocalQCData[TorsionDriveResult]

classmethod from_remote_records(qc_records: List[Tuple[OptimizationRecord, Molecule]]) → LocalQCData[OptimizationResult]

classmethod from_remote_records(qc_records: List[Tuple[BaseRecord, Molecule]]) → LocalQCData[AtomicResult]