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This is a repository of Dockerfiles for software commonly used incomputational chemistry:

• GROMACS (2020.4)
• ORCA (4.2.1, 5.0.1, 5.0.2)
• SIESTA (4.1.0)

Basically, this allows one to deploy a lightweighted, containerized environmentin a matter of minutes, in which a particular package is ready to be used.Images are always based on the latest Ubuntu image available onDocker Hub. (How do I get started with Docker?)

All images are available inGitHub Container Registries,so the command below does everything for you:

$ docker run -it ghcr.io/geem-lab/IMAGENAME:TAGNAME /bin/bash

As a direct example:

$ docker run -it ghcr.io/geem-lab/gromacs:2020.4 /bin/bash

(Of course, you'll needDocker.)This will give you a minimal, fully functioning terminal with all requiredsoftware available in/opt.

Note: if you build images locally(see below), you probably want to remove theghcr.io/geem-lab/ part (see below).

$ docker build -t IMAGENAME:TAGNAME IMAGENAME:TAGNAME

As a direct example:

$ docker build -t gromacs:2020.4 gromacs:2020.4

$ docker run -it IMAGENAME:TAGNAME /bin/bash

As a direct example:

$ docker run -it gromacs:2020.4 /bin/bash

• Install Docker Engine on Ubuntu
• Best practices for writing Dockerfiles
• Dockerfile reference