QuantumEspresso version 5.4.0 all sources, all binaries
(It is based on ubuntu:16.04 )
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-full`
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 the full QuantumEspresso source distribution plus all binaries, and all parallel binaries.
As with smaller images of qe it still has the files for a quick test.
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-full` $ 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.
This is a full package with all sources, all serial binaries and also all parallel binaries (with openmpi) :
/home/qe |-- bin (serial binaries) | |-- average.x | |-- bands.x | . | . |-- espresso-5.4.0 (full source and tests) | |-- COUPLE | |-- CPV | |-- Doc | . | . |-- mpibin (parallel binaries) | |-- average.x | |-- bands.x | . | . |-- pseudo_potentials (pseudo-potentials) | |-- SSSP_acc_PBE | |-- SSSP_acc_PBESOL | |-- SSSP_eff_PBE | |-- SSSP_eff_PBESOL | `-- SSSP_efficiency.txt | |-- pw.x (files for a small test : program) |-- relax.in (: input) |-- C.pz-rrkjus.UPF (: pseudo-pot) |-- O.pz-rrkjus.UPF (: pseudo-pot) ....
You can run the parallel version of the first test in this simple way :
$ mpirun -np 3 mpibin/pw.x <relax.in