OptGeoTargetFactory

class openff.bespokefit.optimizers.forcebalance.factories.OptGeoTargetFactory[source]

Bases: _TargetFactory[OptGeoTargetSchema]

Methods

__init__()

generate(root_directory, target)

Creates the input files for a target schema in a specified directory.
__init__()
classmethod generate(root_directory: Union[str, Path], target: T)

Creates the input files for a target schema in a specified directory.

Parameters

  • root_directory – The root directory to create the inputs in.

  • target – The target to create the inputs for. A single target schema may map to several new ForceBalance targets, typically one per QC record referenced by the schema.