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Last pushed: 2 years ago
Short Description
Base setup for pymatgen
Full Description

This is an Docker image of an installation of pymatgen. It provides a useful way to experiment with pymatgen without having to deal with a full install. Make sure that you have installed docker first.

This image is an "almost complete" version of pymatgen, including most optional dependencies.

Python packages installed

  • pymatgen
  • scipy
  • pyhull
  • openbabel with python bindings
  • ipython

Running the image

To use this image, run the image in interactive mode:

docker run -t -i materialsvirtuallab/pymatgen

You may then import pymatgen and try out various examples. See the pymatgen official documentation. If you want to use your own files to run some examples, you may mount a directory in your host computer containing the files you wish to work in the docker container using the -v option. For example, let’s say you have your files in the /Users/myname/research directory. You may then run docker as follows:

docker run -t -i -v /Users/myname/research:/opt/research materialsvirtuallab/pymatgen
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