schrodinger.application.jaguar.distributed_frequencies.validation module¶
distributed_frequencies input validation and specialized Exceptions
- schrodinger.application.jaguar.distributed_frequencies.validation.check_conflicts(all_keywords: dict[str, schrodinger.application.jaguar.workflow_keywords.WorkflowKeyword]) bool ¶
Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc, case-by-case way.
- Parameters
all_keywords – all the distributed_frequencies keywords set
- Raises
WorkflowKeywordConflictError – if conflicting values found.
- Returns
True otherwise
- schrodinger.application.jaguar.distributed_frequencies.validation.validate_structure(spec)¶
Perform a check to ensure that input contains a structure and its charge/multiplicity are consistent.
- Parameters
spec (DistributedFrequenciesInput) – DistributedFrequenciesInput instance
- Raises
JaguarRuntimeError – if no input molecule specified.
WorkflowConservationError – if invalid charge/multiplicity.