{ "info": { "author": "Aliaksandr Yakutovich", "author_email": "aliaksandr.yakutovich@epfl.ch", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7" ], "description": "# aiida-ddec plugin\n\n[![Build Status](https://travis-ci.org/yakutovicha/aiida-ddec.svg?branch=develop)](https://travis-ci.org/yakutovicha/aiida-ddec)\n[![PyPI version](https://badge.fury.io/py/aiida-ddec.svg)](https://badge.fury.io/py/aiida-ddec)\n\nA [DDEC](https://sourceforge.net/projects/ddec/files/) plugin for AiiDA.\n\n## Installation\n\n```shell\npip install git+ https://github.com/yakutovicha/aiida-ddec\n```\n\n### (development mode with code checking)\n\n```shell\npip install -e .['pre-commit','testing']\npre-commit install\n```\n\n## Usage\n\nExamples in the `examples` folder:\n\n- `cp2k_ddec.py`: workchain that run an ENERGY calculation in cp2k printing the\n electron density cube file, and compute the DDEC charges from that\n\n- `cp2kmultistage_ddec.py`: combines the CP2K Multistage workflow (e.g., to relax\n the structure) and the previous workchain, to get the DDEC charges of the\n relaxed structure\n\n## License\n\nMIT\n\n## Contact\n\naliaksandr.yakutovich@epfl.ch", "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/yakutovicha/aiida-ddec", "keywords": "", "license": "MIT License", "maintainer": "", "maintainer_email": "", "name": "aiida-ddec", "package_url": "https://pypi.org/project/aiida-ddec/", "platform": "", "project_url": "https://pypi.org/project/aiida-ddec/", "project_urls": { "Homepage": "https://github.com/yakutovicha/aiida-ddec" }, "release_url": "https://pypi.org/project/aiida-ddec/1.0.0a1/", "requires_dist": null, "requires_python": "", "summary": "AiiDA plugin DDEC code", "version": "1.0.0a1" }, "last_serial": 5999285, "releases": { "1.0.0a1": [ { "comment_text": "", "digests": { "md5": "ca0a3f5e7762b18f3f9f3fb04da9bf9d", "sha256": "6669857cc35dcca9079804c7551d07d2dabd04ca1346491f00756f5472968164" }, "downloads": -1, "filename": "aiida-ddec-1.0.0a1.tar.gz", "has_sig": false, "md5_digest": "ca0a3f5e7762b18f3f9f3fb04da9bf9d", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 8232, "upload_time": "2019-10-19T09:12:32", "url": "https://files.pythonhosted.org/packages/07/c0/c8ea9ef2fe71fa22b864a5453c27bacf60d8711c090d6ac8648e1d196c40/aiida-ddec-1.0.0a1.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "ca0a3f5e7762b18f3f9f3fb04da9bf9d", "sha256": "6669857cc35dcca9079804c7551d07d2dabd04ca1346491f00756f5472968164" }, "downloads": -1, "filename": "aiida-ddec-1.0.0a1.tar.gz", "has_sig": false, "md5_digest": "ca0a3f5e7762b18f3f9f3fb04da9bf9d", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 8232, "upload_time": "2019-10-19T09:12:32", "url": "https://files.pythonhosted.org/packages/07/c0/c8ea9ef2fe71fa22b864a5453c27bacf60d8711c090d6ac8648e1d196c40/aiida-ddec-1.0.0a1.tar.gz" } ] }