This is a repository of Dockerfiles for software commonly used in computational chemistry:
Basically, this allows one to deploy a lightweighted, containerized environment in a matter of minutes, in which a particular package is ready to be used. Images are always based on the latest Ubuntu image available on Docker Hub. (How do I get started with Docker?)
All images are available in GitHub 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 need Docker.)
This will give you a minimal, fully functioning terminal with all required
software available in /opt.
Note: if you build images locally
(see below), you probably want to remove the
ghcr.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