masci-tools 0.15.0

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

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.