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Last pushed: a year ago
Short Description
QuantumEspresso 5.4 serial binaries
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qe

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 CTRL-D or 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 :

$ dlmenu

Choosing a will download all binaries in the bin subdir.
Choosing a number will download the respective binary in the bin subdir.
Choosing q will quit the downloader.

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rinnocente

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