QuantumEspresso ver 5.4.0 (serial) container.
(The image is based on ubuntu:16.04 and its size is around ~200 MB)
Quantum Espresso is a widely used package for electronic structure calculations.
Further information is available on its website : www.quantum-espresso.org.
You can run the container in background with :
$ CONT=`docker run -d -it rinnocente/qe`
We can access the container attaching to its PID 1 (that is a bash) :
$ docker attach $CONT
if you exit the shell with
exit the container will die because its PID 1 exits.
If you want to keep the container active, exit with CTRL-P CTRL-Q (keep down CTRL key then press first P and then Q )
The QE container has a QuantumEspresso executable (pw.x) , an input test file (relax.in) and 2 pseudopotential files necessary to run the test (C.pz-rrkjus.UPF and O.pz-rrkjus.UPF) inside the root home directory ('/root').
When you are inside the container you can run the test simply typing :
$ ./pw.x <relax.in
The normal way in which you use this container is sharing an input-output directory between your host and the container. In this case you create a subdir in your host :
$ mkdir ~/qe-in-out
and when you run the container you share this directory with the container as a volume :
$ CONT=`docker run -v ~/qe-in-out:/home/qe/qe-in-out -d -it qe` $ docker attach $CONT
Dockerfile available on github : Dockerfile.
The remaining binaries of the QuantumEspresso suite
The complete set of binaries of the QuantumEspresso suite is large.
There are 63 binaries, for an uncompressed total of ~360 MB.
In the container image there is only 1 test binary and 3 input files for a rapid test, otherwise the image would be over 0.5 GB.
An easy download menu is provided that can download one binary at a time or all of them (but compressed ~ 130 MB). As you would expect, because it lives in a docker container, this program is written in golang, and can be started typing :
a will download all binaries in the
Choosing a number will download the respective binary in the
q will quit the downloader.