custodian.jdftx.jobs module

This module implements basic kinds of jobs for JDFTx runs.

class custodian.jdftx.jobs.JDFTxJob(jdftx_cmd, input_file=’init.in’, output_file=’jdftx.out’, stderr_file=’std_err.txt’)

Bases: Job

A basic JDFTx job. Runs whatever is in the working directory.

• Parameters:

  • jdftx_cmd (str) – Command to run JDFTx as a string.

  • input_file (str) – Name of the file to use as input to JDFTx executable. Defaults to “init.in”

  • output_file (str) – Name of file to direct standard out to. Defaults to “jdftx.out”.

  • stderr_file (str) – Name of file to direct standard error to. Defaults to “std_err.txt”.

postprocess(directory=’./’) → None

No post-processing required.

run(directory=’./’)

Perform the actual JDFTx run.

Returns:

(subprocess.Popen) Used for monitoring.

setup(directory=’./’) → None

No setup required.

terminate(directory=’./’) → None

Terminate JDFTx.

static terminate_process(proc, timeout=5)

Terminate a process gracefully, then forcefully if necessary.