schrodinger.application.jaguar.workflow_validation module¶
Workflow keywords input validation and specialized Exceptions
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exception
schrodinger.application.jaguar.workflow_validation.
WorkflowKeywordException
¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Base exception class for all custom Workflow keyword validation errors
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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exception
schrodinger.application.jaguar.workflow_validation.
WorkflowConservationError
¶ Bases:
schrodinger.application.jaguar.exceptions.JaguarUserFacingException
Runtime error due to a failure to conserve something
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
(keyword, allowed_keywords)¶ Parameters: - keyword (string) – input keyword
- allowed_keywords (list) – list of allowed keywords
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__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
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
(keyword, value, choices)¶ Parameters: - keyword (string) – input keyword
- value (depends on keyword) – input value
- choices (list) – valid choices associated with a keyword
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
(mykey, key, value)¶ Parameters: - mykey (string) – keyword name
- key (string) – required keyword name
- value (any) – required keyword value
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
(token)¶ Parameters: token (string) – The token that violates the keyword=value format
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
(token)¶ Parameters: token (string) – The token that violates the format
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args
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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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
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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args
¶
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with_traceback
()¶ Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.
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schrodinger.application.jaguar.workflow_validation.
raise_voluptuous_exception
(exception, kwd)¶ Re-raise voluptuous Exceptions as WorkflowKeywordException’s
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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
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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
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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