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masci-tools is a collection of tools for materials science.

Project description

MIT license GitHub version PyPI version PyPI pyversion Conda Version Build status Coverage Status Documentation Status DOI


This is a collection of tools, common things used by packages of material science.

Feel free to contribute.

The code is hosted on GitHub at

The documentation is hosted on

Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (see, and for further information on the codes) and in the context of the AiiDA plugins for the Fleur code and the KKR code.


pip install masci-tools


These python packages are needed:

  • lxml
  • h5py
  • deepdiff
  • humanfriendly
  • matplotlib
  • seaborn
  • ase
  • pymatgen
  • mendeleev
  • click
  • click-completion
  • PyYAML
  • tabulate

It should not depend on aiida-core!

Layout of masci-tools

  • io
    • Contains methods to write certain files
    • io.parsers: Contains parsers of certain code output or input files
  • testing
    • Contains utilities/fixtures for testing that can be useful outside the package
  • util
    • Contains rather low-level utility
  • tools
    • Contains rather high-level utility which is rather complete
  • vis
    • Contains a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ...
  • cmdline
    • Contains a small click command line interface exposing some parts of the library


masci-tools is distributed under the terms and conditions of the MIT license which is specified in the LICENSE.txt file.

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