schrodinger.application.jaguar.solvation_validation module

Reactiq keywords input validation and specialized Exceptions

schrodinger.application.jaguar.solvation_validation.check_conflicts(kwd, all_keywords)

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc case-by-case way.

Parameters

• kwd (ReactiqKeyword) – reference Reactiq keyword

• all_keywords (dict of ReactiqKeyword instances indexed by name) – all the other Reactiq keywords set

:raise WorkflowKeywordConflictError if conflicting values found.

schrodinger.application.jaguar.solvation_validation.validate_structures(sinp)

Perform a check to ensure that charge/multiplicity are consistent with structures.

A WorkflowConservationError is raised if any test fails.