README.md

quip-base

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A Docker image with a scientific stack that is used for building QUIP. The image is hosted (and automatically built) on Docker hub as libatomsquip/quip-base. You probably don't want to use this image directly, instead look for one of the QUIP images on https://hub.docker.com/u/libatomsquip/, probably libatomsquip/quip. or use it in your FROM line. See also:

• https://github.com/libAtoms/QUIP
• https://github.com/libAtoms/QUIP/tree/public/docker
• https://www.libatoms.org

Contents

This image does not contain QUIP, but everything needed to build it plus many tools and codes that we find useful.

Stack contains:

• Python 2.7 image (based on Debian)
• Build tools (gcc, gfortran)
• OpenMP compiled version of OpenBLAS as default maths libraries
• Numpy, SciPy, Matplotlib, ase...
• Julia in /opt/julia with IJulia, PyCall, PyPlot, JuLIP...

Data

The image includes interatomic potentials in /opt/share/potentials published on http://www.libatoms.org/Home/DataRepository which has Gaussian Approximation Potentials for:

• Tungsten
• Iron
• Water
• Amorphous carbon

Contributing

To make or request changes, open a merge request or issue in the GitHub repository

Packages should be added to where the usual istallation commands (e.g. apt-get, pip, ...) are in the Dockerfile, with the exception that Julia pacakes are listed at the beginning of the Julia section.

Small software package builds can be added at the end of the Dockerfile. Larger software applications are included in the libatomsquip/quip-base-software image in the Software subdirectory.