schrodinger.application.jaguar.ames.ames_validation module

AMES keywords input validation and specialized Exceptions

schrodinger.application.jaguar.ames.ames_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.ames.ames_validation.validate_structures(ames_inp)

Check that there is at least one structure

Parameters:

ames_inp – AMES input instance

Raise:

WorkflowConservationError if any test fails.