schrodinger.application.jaguar.workflow_validation module¶
Workflow keywords input validation and specialized Exceptions
- exception schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException[source]¶
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[source]¶
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)[source]¶
Bases:
schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException
Exception class raised when nonexistant Workflow keyword is requested
- __init__(keyword, allowed_keywords)[source]¶
- 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)[source]¶
Bases:
schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException
Exception class raised when Workflow keyword value has wrong type
- __init__(keyword, value, valid_type)[source]¶
- 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)[source]¶
Bases:
schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException
Exception class raised when Workflow keyword value is invalid
- __init__(keyword, value, choices)[source]¶
- 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)[source]¶
Bases:
schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException
Exception class raised when Workflow keywords have conflicting values
- __init__(mykey, key, value)[source]¶
- 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)[source]¶
Bases:
schrodinger.application.jaguar.workflow_validation.WorkflowKeywordException
Exception class raised when a string not in the keyword=value format is found
- __init__(token)[source]¶
- 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)[source]¶
Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Exception class raised when a string does not have the correct number of fields for a constraint
- args¶
- with_traceback()¶
Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
- exception schrodinger.application.jaguar.workflow_validation.JaguarKeywordConflict[source]¶
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)[source]¶
Re-raise voluptuous Exceptions as WorkflowKeywordException’s
- schrodinger.application.jaguar.workflow_validation.estate_is_physical(strs, charge, mult)[source]¶
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)[source]¶
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)[source]¶
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