openff-interchange documentation

openff-interchange

exceptions

Custom exceptions used in Interchange.

Exceptions

AmberError	Base exception for handling Amber-related errors.
AmberExecutableNotFoundError	Exception for when an Amber-related excutable is not found.
CannotInferEnergyError	Failed to infer a physical interpretation of this energy term.
CannotInferNonbondedEnergyError	Failed to infer a physical interpretation of this non-bonded energy.
CannotSetSwitchingFunctionError	Unable to set a switching function.
ConversionError	Base exception for error handling during object conversion.
CutoffMismatchError	Non-bonded cutoffs do not match.
DuplicateMoleculeError	Exception for when molecules are not unique.
EnergyError	Base class for energies in reports not matching.
ExperimentalFeatureException	Exception raised when an experimental feature is used without opt-in.
GMXError	Exception for when a GROMACS subprocess fails.
GMXGromppError	Exception for when gmx grompp fails.
GMXMdrunError	Exception for when gmx mdrun fails.
GMXNotFoundError	Exception for when no GROMACS executable is found.
IncompatibleTolerancesError	Exception for when one report has a value for an energy group but the other does not.
InterchangeException	Base class for all Interchange exceptions.
InternalInconsistencyError	Fallback exception for bad behavior releating to a self-inconsistent internal state.
InvalidBoxError	Generic exception for errors reading box data.
InvalidEnergyError	Energy type not understood.
InvalidExpressionError	Exception for when an expression cannot safely be interpreted.
InvalidParameterHandlerError	Generic exception for mismatch between expected and found ParameterHandler types.
InvalidTopologyError	Generic exception for errors reading chemical topology data.
InvalidWriterError	An unknown or unimplemnted writer was specified.
LAMMPSError	Base exception for handling LAMMPS-related errors.
LAMMPSNotFoundError	Exception for when no LAMMPS executable is found.
LAMMPSRunError	Exception for when a LAMMPS subprocess fails.
MinimizationError	Exception raised when an energy minimization fails to converge.
MissingAngleError	Exception raised when there exists an angle for which no parameters are found.
MissingBondError	Exception raised when there exists a bond for which no parameters are found.
MissingBondOrdersError	Exception for when a parameter handler needs fractional bond orders but they are missing.
MissingBoxError	Exception for when box vectors are needed but missing.
MissingNonbondedCompatibilityError	Exception for uncovered combination of nonbonded methods.
MissingParameterHandlerError	Exception for when a parameter handler is requested but not found.
MissingParametersError	Exception for when parameters are needed but missing.
MissingPartialChargesError	A molecule is missing partial charges.
MissingPositionsError	Exception for when positions are needed but missing.
MissingTorsionError	Exception raised when there exists a torsion for which no parameters are found.
MissingUnitError	Exception for data missing a unit tag.
MissingValenceError	Exception raised when there are valence interactions for which no parameters are found.
MissingVirtualSitesError	Raise when virtual sites are expected to exist but are not found.
NonIntegralMoleculeChargeError	Exception raised when the partial charges on a molecule do not sum up to its formal charge.
NonbondedCompatibilityError	Exception for unsupported combination of nonbonded methods.
NonbondedEnergyError	Exception for when non-bonded energies computed from different objects differ.
PACKMOLRuntimeError	Exception raised when PACKMOL fails to execute / converge.
PACKMOLValueError	Exception raised when a bad input is passed to a PACKMOL wrapper.
PluginCompatibilityError	A plugin is incompatible with the current version of Interchange in the way it is called.
SMIRNOFFHandlersNotImplementedError	Exception for when some parameter handlers in the SMIRNOFF specification are not implemented here.
SMIRNOFFParameterAttributeNotImplementedError	Exception for when a parameter attribute is supported by the SMIRNOFF specification but not yet implemented.
SMIRNOFFVersionNotSupportedError	Exception for when a parameter handler's version is not supported.
SanderError	Exception for when a sander subprocess fails.
SwitchingFunctionMismatchError	Switching distances or the use of a switching function does not match.
UnassignedAngleError	Exception raised when there are angle terms for which a ParameterHandler did not find matches.
UnassignedBondError	Exception raised when there are bond terms for which a ParameterHandler did not find matches.
UnassignedTorsionError	Exception raised when there are torsion terms for which a ParameterHandler did not find matches.
UnassignedValenceError	Exception raised when there are valence terms for which a ParameterHandler did not find matches.
UnimplementedCutoffMethodError	Exception for a cutoff method that should be supported but it not yet implemented.
UnitValidationError	Exception for bad behavior when validating unit-tagged data.
UnsupportedBoxError	Exception for processing an unsupported box, probably non-orthogonal.
UnsupportedCombinationError	General exception for something going wrong in Interchange object combination.
UnsupportedCutoffMethodError	Exception for a cutoff method that is invalid or not supported by an engine.
UnsupportedExportError	Exception for attempting to write to an unsupported file format.
UnsupportedImportError	Generic exception for attempting to import from an unsupported data format.
UnsupportedMixingRuleError	Raised when attempting to use a mixing rule is invalid, unsupported or otherwise not implemented.
UnsupportedParameterError	Exception for parameters having unsupported values, i.e. non-1.0 idivf.
VirtualSiteTypeNotImplementedError	Raised when this type of virtual site is not yet implemented.