{ "info": { "author": "Leopold Talirz, Daniele Ongari", "author_email": "leopold.talirz@gmail.com", "bugtrack_url": null, "classifiers": [ "Programming Language :: Python" ], "description": "[![Build Status](https://travis-ci.org/ltalirz/aiida-qeq.svg?branch=master)](https://travis-ci.org/ltalirz/aiida-qeq) \n[![Coverage Status](https://coveralls.io/repos/github/ltalirz/aiida-qeq/badge.svg?branch=master)](https://coveralls.io/github/ltalirz/aiida-qeq?branch=master) \n[![Docs status](https://readthedocs.org/projects/aiida-qeq/badge)](http://aiida-qeq.readthedocs.io/) \n[![PyPI version](https://badge.fury.io/py/aiida-qeq.svg)](https://badge.fury.io/py/aiida-qeq)\n\n# aiida-qeq\n\nAiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).\n\nTemplated using the [AiiDA plugin cutter](https://github.com/aiidateam/aiida-plugin-cutter).\n\n## Installation\n\n```shell\ngit clone https://github.com/ltalirz/aiida-qeq .\ncd aiida-qeq\npip install -e . # also installs aiida, if missing (but not postgres)\n#pip install -e .[pre-commit,testing] # install extras for more features\nverdi quicksetup # better to set up a new profile\nverdi calculation plugins # should now show your calclulation plugins\n```\n\n## Usage\n\nHere goes a complete example of how to submit a test calculation using this plugin.\n\nA quick demo of how to submit a calculation:\n```shell\nverdi daemon start # make sure the daemon is running\ncd examples\nverdi run submit_qeq.py # submit qeq test calculation\nverdi run submit_eqeq.py # submit eqeq test calculation\nverdi calculation list -a # check status of calculation\n```\n\n## Tests\n\nThe following will discover and run all unit test:\n```shell\npip install -e .[testing]\npython manage.py\n```\n\n## License\n\nMIT\n\n\n## Contact\n\nleopold.talirz@gmail.com\n\n\n\n", "description_content_type": "text/markdown", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/ltalirz/aiida-qeq", "keywords": "", "license": "MIT", "maintainer": "", "maintainer_email": "", "name": "aiida-qeq", "package_url": "https://pypi.org/project/aiida-qeq/", "platform": "", "project_url": "https://pypi.org/project/aiida-qeq/", "project_urls": { "Homepage": "https://github.com/ltalirz/aiida-qeq" }, "release_url": "https://pypi.org/project/aiida-qeq/0.1.0/", "requires_dist": [ "aiida-core (<1.0.0,>=0.12.2)", "six", "sphinx ; 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