OpenFF QCSubmit 0.55.0.post3+g711a17c.d20250307 documentation

openff-qcsubmit

Source code for openff.qcsubmit.exceptions

import traceback


class QCSubmitException(Exception):
    """
    Base QCSubmit exception, should always use the appropriate subclass of this exception.
    """

    error_type = "base_error"
    header = "QCSubmit Base Error"

    def __init__(self, message: str):
        super().__init__(message)

        self.raw_message = message
        self.traceback = traceback.format_exc()

    @property
    def error_message(self) -> str:
        return f"{self.header}: {self.raw_message}"


class UnsupportedFiletypeError(QCSubmitException):
    """
    The file type requested is not supported.
    """

    error_type = "file_type_error"
    header = "QCSubmit File Error"


class InvalidWorkflowComponentError(QCSubmitException):
    """
    The workflow component is invalid.
    """

    error_type = "invalid_component_error"
    header = "QCSubmit Workflow Component Error"


class MissingWorkflowComponentError(QCSubmitException):
    """
    The requested workflow component could not be found.
    """

    error_type = "missing_component_error"
    header = "QCSubmit Missing Workflow Component Error"


class ComponentRegisterError(QCSubmitException):
    """
    A component with this name has already been registered with QCSubmit.
    """

    error_type = "component_registered_error"
    header = "QCSubmit Component Registered Error"


class ComponentRequirementError(QCSubmitException):
    """
    The requested workflow component could not be added due to missing requirements.
    """

    error_type = "missing_requirements_error"
    header = "QCSubmit Missing Workflow Component Requirements Error"


class InvalidClientError(QCSubmitException):
    """
    The requested client address could not be contacted.
    """

    error_type = "invalid_client_error"
    header = "QCSubmit Invalid Client Error"


class DriverError(QCSubmitException):
    """
    The requested driver is not valid.
    """

    error_type = "driver_error"
    header = "QCSubmit Driver Error"


class DatasetInputError(QCSubmitException):
    """
    The information entered into the dataset is not valid or missing so component.
    """

    error_type = "dataset_input_error"
    header = "Dataset Input Error"


class MissingBasisCoverageError(QCSubmitException):
    """
    The basis set selected does not contain element coverage for all atoms in the dataset.
    """

    error_type = "missing_basis_coverage_error"
    header = "Missing Basis Coverage Error"


class DihedralConnectionError(QCSubmitException):
    """
    The tagged dihedral is not connected on this molecule and should not be driven.
    """

    error_type = "dihedral_connection_error"
    header = "Dihedral Connection Error"


class LinearTorsionError(QCSubmitException):
    """
    The tagged dihedral involves a linear bond which should not be driven.
    """

    error_type = "linear_torsion_error"
    header = "Linear Torsion Error"


class MolecularComplexError(QCSubmitException):
    """
    The molecule is a complex of two or more units.
    """

    error_type = "molecular_complex_error"
    header = "Molecular Complex Error"


class ConstraintError(QCSubmitException):
    error_type = "constraint_error"
    header = "Constraint Error"


class DatasetCombinationError(QCSubmitException):
    """
    The types of dataset are not the same and can not be combined.
    """

    error_type = "dataset_combination_error"
    header = "Dataset Combination Error"


class QCSpecificationError(QCSubmitException):
    """
    The QCSpecification combination of method basis and program is not valid.
    """

    error_type = "qcspecification_error"
    header = "QCSpecification Error"


class AngleConnectionError(QCSubmitException):
    """
    The tagged angle is not connected in this molecule and the constraint or grid opt could be incorrect.
    """

    error_type = "angle_connection_error"
    header = "Angle Connection Error"


class BondConnectionError(QCSubmitException):
    """
    The tagged bond is not connected in this molecule and the constraint or grid opt could be incorrect.
    """

    error_type = "bond_connection_error"
    header = "Bond Connection Error"


class AtomConnectionError(QCSubmitException):
    """
    A general connection error raised when a general connection check fails.
    """

    error_type = "atom_connection_error"
    header = "Atom Connection Error"

    def __init__(self, message: str, atoms):
        super(AtomConnectionError, self).__init__(message=message)
        self.atoms = atoms


class PCMSettingError(QCSubmitException):
    """
    A general error raised when an invalid PCM setting is entered.
    """

    error_type = "pcm_setting_error"
    header = "PCM Setting Error"


class InvalidDatasetError(QCSubmitException):
    """
    The dataset can not be registered as it is not valid sub class of the Dataset
    """

    error_type = "invalid_dataset_error"
    header = "Invalid Dataset Error"


class DatasetRegisterError(QCSubmitException):
    """
    A dataset of this type has already been registered with qcsubmit
    """

    error_type = "dataset_register_error"
    header = "Dataset Register Error"


class RecordTypeError(QCSubmitException):
    """
    A record was not of the expected type (e.g. a torsion drive result record while an
    optimization record was expected).
    """

    error_type = "record_type_error"
    header = "Record Type Error"


class InvalidConvergeSettingsError(AssertionError):
    """
    Invalid converge options were passed to GeometricProcedure()
    """

    error_type = "invalid_converge_settings_error"
    header = "Invalid Converge Settings Error"


class ConflictingConvergeSettingsError(ValueError):
    """
    Conflicting converge and convergence_set options were passed to GeometricProcedure()
    """

    error_type = "conflicting_converge_settings_error"
    header = "Conflicting Converge Settings Error"