schrodinger.application.jaguar.spectroscopy.validation module

Jaguar Spectroscopy input validation

schrodinger.application.jaguar.spectroscopy.validation.validate_keywords(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:

keywords – all the workflow keywords set

Raises:

WorkflowKeywordConflictError – if conflicting values found.

Returns:

True otherwise

schrodinger.application.jaguar.spectroscopy.validation.validate_jag_keys(jaguar_keys: dict[str, Any]) → bool

Raise Exception if Jaguar keyword is inconsistent for the workflow. This is done in an adhoc, case-by-case way.

Parameters:

jaguar_keys – key:value dict of jaguar keywords

Raises:

WorkflowKeywordConflictError – if conflicting values found.

Returns:

True otherwise

schrodinger.application.jaguar.spectroscopy.validation.validate_structure(sts: list[Structure], keywords: dict[str, WorkflowKeyword]) → bool

Raise Exception if input structures are invalid or inconsistent with settings

Parameters:

• sts – input Structure(s)

• keywords – all workflow keywords

Raises:

WorkflowConservationError – if conflicting values found.

Returns:

True otherwise