exceptions

Exceptions for BespokeFit

Exceptions

BespokeFitException

Base BespokeFit exception, should always use the appropriate subclass of this exception.

DihedralSelectionError

The dihedrals selected are not valid in some way.

ForceFieldError

Raised if the forcefield has an incorrect format or can not be loaded.

FragmenterError

The molecule could not be fragmented correctly.

MissingReferenceError

Raised when the target is attempted to be fit before all of the reference data has been assigned.

MissingTorsionTargetSMARTS

Raised when a workflow is fitting torsions but has no way to determine which ones.

MissingWorkflowError

Raised when we try and complete a fitting entry that has no workflow set.

MoleculeMissMatchError

Raised when two molecules do not match in a results update.

OptimizerError

Raised when the optimizer can not be found.

QCRecordMissMatchError

Raised when a QC record does not contain the expected information, such as gradient or hessian values.

SMIRKSTypeError

Raised when an incorrect smirks pattern is used to make a SMIRKS schema, eg tagged one atom in a bond smirks.

TargetNotSetError

Raised when the target is referenced but not set.

TargetRegisterError

Registering the target raised an error.

TaskMissMatchError

Raised when a task type and collection workflow do not match.

WorkflowUpdateError

Raised when the optimization workflow can not be updated.