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