{ "info": { "author": null, "author_email": "The JuDFT team ", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", "Topic :: Scientific/Engineering :: Physics" ], "description": "[![MIT 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&label=GitHub%20version&logo=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&event=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\n**This is a collection of tools, common things used by packages of material science.**\n\nFeel free to contribute.\n\nThe code is hosted on GitHub at\n\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 J\u00fclich (see , and 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).\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 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