Tools for Materials science. Vis contains wrapers of matplotlib functionality to visualalize common material science data. Plus wrapers of visualisation for aiida-fleur workflow nodes

material science plots fitting visualization aiida dft all-electron, electronic-structure, material-science, physics
pip install masci-tools==0.3.12.dev4


Build Status Coverage Status Documentation Status GitHub version PyPI version


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:

  • pymatgen
  • ase
  • lxml
  • matplotlib
  • h5py

It should not depend on aiida_core!

Layout ofmasci-tools

  • io
    • Contains methods to write certain files
    • io.parsers: Contains parsers of certain code output or input files
  • tests
    • auto tests of masci-tools functions
  • util
    • Contains rather low level utility
  • tools
    • Contains rather highlevel utility which is rather complete
  • vis
    • Contain a collection of matplotlib, pyplot, gnuplot methods used for ploting common results from material science simulations, e.g. bandsstructures, DOS, ...


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