JuDFTteam/masci-tools: Material science tools

This is a collection of tools, common things used by packages of materials science.

Feel free to contribute.

Masci-tools, see CHANGELOG.md

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 program (https://github.com/JuDFTteam/aiida-fleur) and the KKR program (https://github.com/JuDFTteam/aiida-kkr).

Installation

pip install masci-tools
 

Dependencies

These python packages are needed:

• `lxml`
• `h5py`
• `deepdiff`
• `humanfriendly`  
• `matplotlib`
• `seaborn`
• `ase`
• `pymatgen`
• `mendeleev`
• `click`
• `click-completion`
• `PyYAML`

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.