custodian.feff.jobs module

This module implements basic kinds of jobs for FEFF runs.

class custodian.feff.jobs.FeffJob(feff_cmd, output_file=’feff.out’, stderr_file=’std_feff_err.txt’, backup=True, gzipped=False, gzipped_prefix=’feff_out’)

Bases: Job

A basic FEFF job, run whatever is in the directory.

This constructor is used for a standard FEFF initialization

• Parameters
  • feff_cmd (str) – the name of the full executable for running FEFF
  • output_file (str) – Name of file to direct standard out to. Defaults to “feff.out”.
  • stderr_file (str) – Name of file direct standard error to. Defaults to “std_feff_err.txt”.
  • backup (bool) – Indicating whether to backup the initial input files. If True, the feff.inp will be copied with a “.orig” appended. Defaults to True.
  • gzipped (bool) – Whether to gzip the final output. Defaults to False.
  • gzipped_prefix (str) – prefix to the feff output files archive. Defaults to feff_out, which means a series of feff_out.1.tar.gz, feff_out.2.tar.gz, … will be generated.

postprocess()

Renaming or gzipping all the output as needed

run()

Performs the actual FEFF run :returns: (subprocess.Popen) Used for monitoring.

setup()

Performs initial setup for FeffJob, do backing up. Returns: