masci-tools 0.5.0

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

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

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, ...

License

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