exceptions
Exceptions for BespokeFit
Exceptions
Base BespokeFit exception, should always use the appropriate subclass of this exception.
The dihedrals selected are not valid in some way.
Raised if the forcefield has an incorrect format or can not be loaded.
The molecule could not be fragmented correctly.
Raised when the target is attempted to be fit before all of the reference data has been assigned.
Raised when a workflow is fitting torsions but has no way to determine which ones.
Raised when we try and complete a fitting entry that has no workflow set.
Raised when two molecules do not match in a results update.
Raised when the optimizer can not be found.
Raised when a QC record does not contain the expected information, such as gradient or hessian values.
Raised when an incorrect smirks pattern is used to make a SMIRKS schema, eg tagged one atom in a bond smirks.
Raised when the target is referenced but not set.
Registering the target raised an error.
Raised when a task type and collection workflow do not match.
Raised when the optimization workflow can not be updated.