jarvis.tasks.qe.qe

Module to run QE jobs.

Module Contents

Classes

QEjob

Module to run generic QE job.

class jarvis.tasks.qe.qe.QEjob(atoms=None, kpoints=None, input_params={}, qe_cmd='pw.x', jobname='test', psp_dir=None, url=None, output_file='qe.out', input_file='qe.in', stderr_file='std.err')[source]

Bases: object

Module to run generic QE job.

write_input(self)[source]

Write inputs.

runjob(self)[source]

Run job and make or return a metadata file.

run(self)[source]

Use subprocess to tun a job.

parse_outputs(self)[source]

Parse outputs from .out or .xml files.