custodian.nwchem package¶
Subpackages¶
Submodules¶
custodian.nwchem.handlers module¶
custodian.nwchem.jobs module¶
This module implements basic kinds of jobs for Nwchem runs.
- class NwchemJob(nwchem_cmd, input_file='mol.nw', output_file='mol.nwout', gzipped=False, backup=True, settings_override=None)[source]¶
Bases:
custodian.custodian.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.
Module contents¶
This package implements various Nwchem Jobs and Error Handlers.