schrodinger.application.jaguar.workflow_validation module

Workflow keywords input validation and specialized Exceptions

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Base exception class for all custom Workflow keyword validation errors

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowConservationError

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Runtime error due to a failure to conserve something

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordError(keyword, allowed_keywords)

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when nonexistant Workflow keyword is requested

__init__(keyword, allowed_keywords)

Parameters

• keyword (string) – input keyword

• allowed_keywords (list) – list of allowed keywords

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordValueTypeError(keyword, value, valid_type)

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when Workflow keyword value has wrong type

__init__(keyword, value, valid_type)

Parameters

• keyword (string) – input keyword

• value (depends on keyword) – input value

• valid_type (python type) – types as documented in the appropriate *_keywords.py file

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordValueError(keyword, value, choices)

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when Workflow keyword value is invalid

__init__(keyword, value, choices)

Parameters

• keyword (string) – input keyword

• value (depends on keyword) – input value

• choices (list) – valid choices associated with a keyword

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordConflictError(mykey, key, value)

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when Workflow keywords have conflicting values

__init__(mykey, key, value)

Parameters

• mykey (string) – keyword name

• key (string) – required keyword name

• value (any) – required keyword value

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordFormatError(token)

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when a string not in the keyword=value format is found

__init__(token)

Parameters

token (string) – The token that violates the keyword=value format

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.ConstraintFormatError(token)

Bases: schrodinger.application.jaguar.exceptions.JaguarUserFacingException

Exception class raised when a string does not have the correct number of fields for a constraint

__init__(token)

Parameters

token (string) – The token that violates the format

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

exception schrodinger.application.jaguar.workflow_validation.JaguarKeywordConflict

Bases: schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException

Exception class raised when a Jaguar keyword is set that we wish to prevent in this workflow

__init__(*args, **kwargs)

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.application.jaguar.workflow_validation.raise_voluptuous_exception(exception, kwd)

Re-raise voluptuous Exceptions as WorkflowKeywordException’s

schrodinger.application.jaguar.workflow_validation.estate_is_physical(strs, charge, mult)

Check whether or not the requested electronic state is plausible. This is done by ensuring the number of electrons is consistent with the requested charge/multiplicity. Raises a WorkflowConservationError

Parameters

• strs (Structure object or iterable of Structure objects) – the reactants or reactant complex

• charge (int) – overall charge

schrodinger.application.jaguar.workflow_validation.charge_is_consistent(strs, charge)

Tests that the sum of molecular charges is consistent with the total charge. raises WorkflowConservationError if this criterion is not satisfied.

Parameters

• strs (Structure or iterable of Structure objects) – reactant or product structure(s) to check

• charge (int) – overall charge of reaction

schrodinger.application.jaguar.workflow_validation.basis_set_is_valid(strs, basis)

Checks that the given basis set is defined for all atoms in the structures. A JaguarUnsupportedBasisSet is raised if the basis is not supported.

Parameters

• strs (list) – list of structures to check

• basis (string) – name of basis set