Quantum Espresso ver 5.4.0 (serial) container reachable through ssh.
(It is based on ubuntu:16.04 and its size is around ~277 MB, therefore when you pull it or run for the first time it will take some time depending on your internet connection speed)
Quantum Espresso is a widely used package for electronic structure calculations.
Further information is available on its website : www.quantum-espresso.org.
This image is for a QE container that is reachable through ssh.
You can run the container in background with :
$ CONT=`docker run -P -d -t rinnocente/qe-ssh`
in this way (-P) the std ssh port (=22) is mapped on a free port of the host. We can access the container discovering the port of the host on which the container ssh service is mapped :
$ PORT=`docker port $CONT 22 |sed -e 's#.*:##'` $ ssh -p $PORT email@example.com
the initial password for the 'qe' user is 'mammamia', don't forget to change it immediately.
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 'qe' home directory.
When you are inside the container you can simply run the test 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 -P -d -t rinnocente/qe-ssh` $ PORT=`docker port $CONT|sed -e 's#.*:##'` $ ssh -p $PORT firstname.lastname@example.org
The container does not die when you logout the ssh session because it is backgrounded.
You need to explicitly stop it if you want to re-use it later :
$ docker stop $CONT
Or even remove it if you don't want to re-use it :
$ docker rm -f $CONT
The Dockerfile is on github : Dockerfile
NB. this container is reachable via ssh through your host port $PORT, eventually from Internet at large.
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 and so only ~ 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 wil quit the downloader.