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license](https://img.shields.io/badge/license-MIT-blue.svg)](LICENSE.txt)\n[![GitHub version](https://img.shields.io/github/v/tag/JuDFTTeam/masci-tools?include_prereleases\u0026label=GitHub%20version\u0026logo=GitHub)](https://github.com/JuDFTteam/masci-tools/releases)\n[![PyPI version](https://img.shields.io/pypi/v/masci-tools)](https://pypi.org/project/masci-tools/)\n[![PyPI pyversion](https://img.shields.io/pypi/pyversions/masci-tools)](https://pypi.org/project/masci-tools/)\n[![Conda Version](https://img.shields.io/conda/vn/conda-forge/masci-tools.svg)](https://anaconda.org/conda-forge/masci-tools)\n[![Build status](https://github.com/JuDFTteam/masci-tools/workflows/masci-tools/badge.svg?branch=develop\u0026event=push)](https://github.com/JuDFTteam/masci-tools/actions)\n[![Coverage Status](https://codecov.io/gh/JuDFTteam/masci-tools/branch/develop/graph/badge.svg)](https://codecov.io/gh/JuDFTteam/masci-tools)\n[![Documentation Status](https://readthedocs.org/projects/masci-tools/badge/?version=latest)](https://masci-tools.readthedocs.io/en/latest/?badge=latest)\n[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5223353.svg)](https://doi.org/10.5281/zenodo.5223353)\n\n\n\n\n\n# masci-tools\n\nMasci-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.\n\nFeel free to contribute.\n\nThe code is hosted on GitHub at\n\u003chttps://github.com/JuDFTteam/masci-tools\u003e\n\nThe documentation is hosted on https://masci-tools.readthedocs.io.\n\nMost functionality was developed for the use with the DFT codes developed at the Forschungszentrum Jülich (\u003chttp://judft.de\u003e) 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)).\n\n## Installation\n\n```\npip install masci-tools\n```\n\n## Dependencies\n\nThese python packages are needed:\n* `lxml`\n* `h5py`\n* `deepdiff`\n* `humanfriendly`  \n* `matplotlib`\n* `seaborn`\n* `ase`\n* `pymatgen`\n* `mendeleev`\n* `click`\n* `click-completion`\n* `PyYAML`\n* `tabulate`\n\nIt should not depend on `aiida-core`!\n\n## Layout of `masci-tools`\n\n* `io`\n    * Contains methods to write certain files\n    * `io.parsers`: Contains parsers of certain code output or input files\n* `testing`\n    * Contains utilities/fixtures for testing that can be useful outside the package\n* `util`\n    * Contains rather low-level utility\n* `tools`\n    * Contains rather high-level utility which is rather complete\n* `vis`\n    * Contains a collection of matplotlib/bokeh methods used for plotting common results from material science simulations, e.g. bandstructures, DOS, ... \n* `cmdline`\n    * Contains a small click command line interface exposing some parts of the library\n\n## License\n\n\n*masci-tools* is distributed under the terms and conditions of the MIT license which is specified in the `LICENSE.txt` file.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjudftteam%2Fmasci-tools","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fjudftteam%2Fmasci-tools","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fjudftteam%2Fmasci-tools/lists"}