Public Repository

Last pushed: a year ago
Short Description
Quantum Espresso's plane wave DFT driver
Full Description

This image contains the pw.x program from the Quantum Espresso suite. You can use it to run Quantum Espresso in a standardized, highly reproducible manner:

> docker pull citrine/qe-pw
> cd $RUNDIR
> docker run -v `pwd`:/home/rundir citrine/qe-pw -i $INPUT

where RUNDIR is a directory containing the input files (and where the output files will be written) and INPUT is the name of the input namelist file. By default, pw.x will be run with all available cores.

Source is available here.

Docker Pull Command