schrodinger.application.jaguar.spectroscopy.input module¶

Functions and classes for defining the input to spectroscopy.py.

class schrodinger.application.jaguar.spectroscopy.input.SpectroscopyInput(inputfile: str | None = None, keywords: dict | None = None, jaguar_keywords: dict | None = None, jobname: str | None = None)¶

Bases: WorkflowInput

A class to completely specify a Jaguar Spectroscopy calculation.

input_file_keys = [<KEYWORDS.INPUT_MOLECULES: 'infile'>, <KEYWORDS.EXPERIMENTAL: 'experimental'>]¶

keyword_source = {}¶

static keyword_generator()¶

Function to generate the keyword source dictionary. This is used to initialize the keyword_source property.

Returns:: None

deprecated_keys: dict[str, str] = {'nn_conf_energy': 'mlff_conf_energy', 'nn_geopt': 'mlff_geopt'}¶

workflow_name = 'Jaguar Spectroscopy'¶

__init__(inputfile: str | None = None, keywords: dict | None = None, jaguar_keywords: dict | None = None, jobname: str | None = None)¶

Create a SpectroscopyInput instance. If a keyword is specified in both ‘inputfile’ and ‘keywords’, then the values in ‘keywords’ will be set preferentially. This also applies to ‘jaguar_keywords’.

Parameters:

inputfile – Path to a spectroscopy input file
keywords – spectroscopy keyword/value pairs
jaguar_keywords – Jaguar &gen section keyword/value pairs
jobname – Name of job, if it is not None it will be set to the basename of the input file name.

validate_jaguar_keywords(sts: list[Structure] | None)¶: Perform a check to ensure that Jaguar keywords are not set that Spectroscopy cannot handle.

validate()¶

Perform a self-consistency check of all currently set keywords.

:raise WorkflowKeywordConflictError if conflicting values found