schrodinger.application.jaguar.mlff.validation module

MLFF driver input validation and specialized Exceptions

schrodinger.application.jaguar.mlff.validation.check_conflicts(all_keywords: dict[str, 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 mlff keywords set

Raises:

WorkflowKeywordConflictError – if conflicting values found.

Returns:

True otherwise

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

Perform a check to ensure that charge/multiplicity are consistent for all structures passed to MLFF.

Parameters:

spec (MLFFInput) – MLFF input instance

Raises:

• WorkflowConservationError – if invalid charge/multiplicity.

• JaguarRuntimeError – if no input molecule specified.

• MLFFSupportError – if MLFF cannot be run for all structures.