schrodinger.application.jaguar.redox.validation module

Jaguar Redox keywords input validation and specialized Exceptions

schrodinger.application.jaguar.redox.validation.check_conflicts(all_keywords: dict[str, WorkflowKeyword])

Raise Exception if any pair/set of keywords is inconsistent.

Parameters:

all_keywords – all the AMES keywords set, indexed by name

:raise WorkflowKeywordConflictError if conflicting values found.

schrodinger.application.jaguar.redox.validation.validate_structures(spec)

Perform a check to ensure there’s only one input structure and charge/multiplicity are consistent.

Parameters:

spec (RedoxInput) – Redox input instance

Raise:

WorkflowConservationError if any test fails.