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

Post-processing toolkit for electronic structure calculations
https://github.com/judftteam/masci-tools

band-structure computational-materials-science density-functional-theory density-of-states electronic-structure forschungszentrum-juelich high-throughput judft materials-informatics parsing toolkit utility visualization

Last synced: 7 months ago
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Post-processing toolkit for electronic structure calculations

• Host: GitHub
• URL: https://github.com/judftteam/masci-tools
• Owner: JuDFTteam
• License: mit
• Created: 2018-02-08T10:31:30.000Z (over 8 years ago)
• Default Branch: develop
• Last Pushed: 2025-09-01T16:56:22.000Z (9 months ago)
• Last Synced: 2025-10-19T23:30:34.682Z (8 months ago)
• Topics: band-structure, computational-materials-science, density-functional-theory, density-of-states, electronic-structure, forschungszentrum-juelich, high-throughput, judft, materials-informatics, parsing, toolkit, utility, visualization
• Language: Python
• Homepage: https://masci-tools.readthedocs.io
• Size: 115 MB
• Stars: 18
• Watchers: 5
• Forks: 11
• Open Issues: 18
• Metadata Files:
  • Readme: README.md
  • Changelog: CHANGELOG.md
  • License: LICENSE.txt
  • Authors: AUTHORS.txt
  • Zenodo: .zenodo.json

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# masci-tools

Masci-tools (short for "materials science tools") is a post-processing toolkit for electronic structure calculations. Its well-documented Python interface simplifies I/O parsing, visualization such as bandstructure and DOS plotting, and data analysis.

Feel free to contribute.

The code is hosted on GitHub at

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 () and their AiiDA plugins for high-throughput calculations ([aiida-fleur](https://github.com/JuDFTteam/aiida-fleur), [aiida-kkr](https://github.com/JuDFTteam/aiida-kkr), [aiida-spirit](https://github.com/JuDFTteam/aiida-spirit)).

## 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.