custodian.nwchem.jobs module

This module implements basic kinds of jobs for Nwchem runs.

class custodian.nwchem.jobs.NwchemJob(nwchem_cmd, input_file=’mol.nw’, output_file=’mol.nwout’, gzipped=False, backup=True, settings_override=None)

Bases: Job

A basic Nwchem job.

Initializes a basic NwChem job.

• Parameters
  • nwchem_cmd ([str]) – Command to run Nwchem as a list of args. For example, [“nwchem”].
  • input_file (str) – Input file to run. Defaults to “mol.nw”.
  • output_file (str) – Name of file to direct standard out to. Defaults to “mol.nwout”.
  • backup (bool) – Whether to backup the initial input files. If True, the input files will be copied with a “.orig” appended. Defaults to True.
  • gzipped (bool) – Deprecated. Please use the Custodian class’s gzipped_output option instead.
  • settings_override ([dict]) – An ansible style list of dict to override changes. #TODO: Not implemented yet.

postprocess()

Renaming or gzipping as needed.

run()

Performs actual nwchem run.

setup()

Performs backup if necessary.