custodian.feff package¶
Subpackages¶
Submodules¶
custodian.feff.handlers module¶
custodian.feff.interpreter module¶
custodian.feff.jobs module¶
This module implements basic kinds of jobs for FEFF runs.
- class FeffJob(feff_cmd, output_file='feff.out', stderr_file='std_feff_err.txt', backup=True, gzipped=False, gzipped_prefix='feff_out')[source]¶
Bases:
custodian.custodian.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.
Module contents¶
Jobs and Handlers for FEFF calculations.