[](LICENSE.txt)
[](https://github.com/JuDFTteam/masci-tools/releases)
[](https://pypi.org/project/masci-tools/)
[](https://pypi.org/project/masci-tools/)
[](https://anaconda.org/conda-forge/masci-tools)
[](https://github.com/JuDFTteam/masci-tools/actions)
[](https://codecov.io/gh/JuDFTteam/masci-tools)
[](https://masci-tools.readthedocs.io/en/latest/?badge=latest)
[](https://doi.org/10.5281/zenodo.5223353)
# 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](https://github.com/JuDFTteam/aiida-fleur) and the [KKR code](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`
* `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.
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