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__

Initialize self. See help(type(self)) for accurate signature.

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__

Initialize self. See help(type(self)) for accurate signature.

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__

Initialize self. See help(type(self)) for accurate signature.

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