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


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

Documentation

Build Status Coverage Status Documentation Status GitHub version PyPI version

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:

  • 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, ...

License

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