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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

masci-tools

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 https://github.com/JuDFTteam/masci-tools

The documentation is hosted on https://masci-tools.readthedocs.io.

Most functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (see http://judft.de, https://flapw.de and https://jukkr.fz-juelich.de for further information on the codes) and in the context of the AiiDA plugins for the Fleur code and the KKR code.

Installation

pip install masci-tools

Dependencies

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

License

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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