schrodinger.application.jaguar.spectroscopy.utils module

Helper functions for SpectroscopyInput()

schrodinger.application.jaguar.spectroscopy.utils.generate_keywords_from_namespace(backend_ns: Namespace) → tuple[dict[str, Any], dict[str, Any]]

Generate SpectroscopyInput keywords and jaguar_keywords from a argparse.Namespace instance, perform mapping of mismatching keys and excluding irrelevant keys.

Useful for extracting SpectroscopyInput keywords from the commandline

Parameters:

backend_ns – Namespace with spectroscopy.py commandline options

Returns:

Tuple with keywords and jaguar_keywords dictionaries

schrodinger.application.jaguar.spectroscopy.utils.init_spec_from_namespace(backend_ns: Namespace) → SpectroscopyInput

Initialize a SpectroscopyInput instance from the commandline namespace

Parameters:

backend_ns – Namespace with spectroscopy.py commandline options

Returns:

SpectroscopyInput instance