Metadata-Version: 2.1
Name: masci-tools
Version: 0.4.1
Summary: Tools for Materials science. Vis contains wrappers of matplotlib functionality to visualize common material science data. Plus wrappers 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.
Description: [![MIT license](https://img.shields.io/badge/license-MIT-blue.svg)](LICENSE.txt)
        [![GitHub version](https://img.shields.io/github/v/tag/JuDFTTeam/masci-tools?include_prereleases&label=GitHub%20version&logo=GitHub)](https://github.com/JuDFTteam/masci-tools/releases)
        [![PyPI version](https://img.shields.io/pypi/v/masci-tools)](https://pypi.org/project/masci-tools/)
        [![PyPI pyversion](https://img.shields.io/pypi/pyversions/masci-tools)](https://pypi.org/project/masci-tools/)
        [![Build status](https://github.com/JuDFTteam/masci-tools/workflows/masci-tools/badge.svg?branch=develop&event=push)](https://github.com/JuDFTteam/masci-tools/actions)
        [![Coverage Status](https://codecov.io/gh/JuDFTteam/masci-tools/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/masci-tools)
        [![Documentation Status](https://readthedocs.org/projects/masci-tools/badge/?version=latest)](https://masci-tools.readthedocs.io/en/latest/?badge=latest)
        
        
        
        
        # 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`
        
        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.
        
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 :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/markdown
Provides-Extra: pre-commit
Provides-Extra: docs
Provides-Extra: testing
Provides-Extra: bokeh-plots
