schrodinger.application.jaguar.solvation_validation module

Solvation keywords input validation and specialized Exceptions

schrodinger.application.jaguar.solvation_validation.check_conflicts(all_keywords: Dict[str, schrodinger.application.jaguar.workflow_keywords.WorkflowKeyword])

Raise Exception if any pair/set of keywords is inconsistent. This is done in an adhoc case-by-case way.

Parameters

all_keywords – all the Solvation keywords set, indexed by name

: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.