Metadata-Version: 2.1
Name: masci-tools
Version: 0.4.0.dev5
Summary: 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
Home-page: https://github.com/JuDFTteam/masci-tools
Author: Jens Broeder
Author-email: j.broeder@fz-juelich.de
License: MIT License, see LICENSE.txt file.
Keywords: material science plots fitting visualization aiida dft all-electron
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/markdown
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: matplotlib
Requires-Dist: h5py
Requires-Dist: bump2version
Requires-Dist: future
Requires-Dist: lxml (>=3.6.4)
Provides-Extra: bokeh-plots
Requires-Dist: pandas ; extra == 'bokeh-plots'
Requires-Dist: bokeh ; extra == 'bokeh-plots'
Provides-Extra: docs
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# 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:
* `pymatgen`
* `ase`
* `lxml`
* `matplotlib`
* `h5py`

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
* `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.


