{ "info": { "author": "Lucas Hale", "author_email": "lucas.hale@nist.gov", "bugtrack_url": null, "classifiers": [ "Development Status :: 3 - Alpha", "Intended Audience :: Science/Research", "Natural Language :: English", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Physics" ], "description": "==========\npotentials\n==========\n\nIntroduction\n------------\n\n*Note: this site is still early alpha and changes are expected based on needs*\n*and and suggestions*.\n\nPotentials provides a lightweight database of interatomic potentials and\nforce fields. Right now, the database contains listings for the\npotentials stored in the NIST Interatomic Potentials Repository, as well as\nabout 75% of OpenKIM models.\n\nIn part, this project came about as a means to foster easier incorporation\nof the potentials hosted at NIST into external projects. It also provides a\nmeans to catalogue interatomic potential content that is otherwise missing from\nthe various open-source repositories.\n\n- Known published potentials with no known implementations.\n- Personal \"unauthorized\" implementations of potentials that were used for\n publications, which may behave differently than the preferred \"authorized\"\n files from the potential developers.\n- Links to sites that host potentials that are not open-source, so users can\n find the terms of use for said potentials.\n- As the git database can be cloned, any proprietary or in-development\n potentials can be added to a personal instance of the database without the\n content being accessible to outsiders. Thus, the same framework can be used\n for both public and private models.\n\nJupyter Notebooks\n-----------------\n\nCurrently, examples and documentation for using potentials is given as Jupyter\nNotebooks stored in the main git directory.\n\n- **Database Exploration** |ColabLink|_ provides simple examples of search\n capabilities to easily find interatomic potentials and implementations.\n\n- **Database Description** provides descriptions of the different components\n of potentials to assist others in implementing new features.\n\n- **Add and edit...** Notebooks are meant to be assistant tools to help others\n add and edit the database content.\n\n.. |ColabLink| image:: https://colab.research.google.com/assets/colab-badge.svg\n.. _ColabLink: https://colab.research.google.com/github/lmhale99/potentials/blob/master/Database%20Exploration.ipynb\n\n\n", "description_content_type": "", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/lmhale99/potentials", "keywords": "atom,atomic,atomistic,molecular dynamics,interatomic potential,force field", "license": "", "maintainer": "", "maintainer_email": "", "name": "potentials", "package_url": "https://pypi.org/project/potentials/", "platform": "", "project_url": "https://pypi.org/project/potentials/", "project_urls": { "Homepage": "https://github.com/lmhale99/potentials" }, "release_url": "https://pypi.org/project/potentials/0.0.1/", "requires_dist": [ "xmltodict", "DataModelDict", "numpy", "matplotlib", "pandas", "requests", "habanero", "bibtexparser" ], "requires_python": "", "summary": "Interatomic Potential Repository Python Property Calculations and Tools", "version": "0.0.1" }, "last_serial": 5663236, "releases": { "0.0.1": [ { "comment_text": "", "digests": { "md5": "eab8f9e8430133a56cf3a8dc7a78bdf6", "sha256": "c27ab06f7a987b444e8579c40b0a536aa0ca231105cfcacacc1fb39e8ffa57a4" }, "downloads": -1, "filename": "potentials-0.0.1-py3-none-any.whl", "has_sig": false, "md5_digest": "eab8f9e8430133a56cf3a8dc7a78bdf6", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 33868, "upload_time": "2019-08-11T20:47:48", "url": "https://files.pythonhosted.org/packages/d3/44/3e1cc2aa97060cf3cacb95ce3bd20f35ff36e90d45124b075ef2cb0fb169/potentials-0.0.1-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "59bf5cfb88abc63920e24bd5bd155af6", "sha256": "0642862f0a4b53371312da7e532cabb599279465025e7eeb494c34818d69afcf" }, "downloads": -1, "filename": "potentials-0.0.1.tar.gz", "has_sig": false, "md5_digest": "59bf5cfb88abc63920e24bd5bd155af6", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 23710, "upload_time": "2019-08-11T20:47:50", "url": "https://files.pythonhosted.org/packages/6d/71/135d3e05299f6facfd63aa9df4559bb850827be15a50ece8891879ebe92f/potentials-0.0.1.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "eab8f9e8430133a56cf3a8dc7a78bdf6", "sha256": "c27ab06f7a987b444e8579c40b0a536aa0ca231105cfcacacc1fb39e8ffa57a4" }, "downloads": -1, "filename": "potentials-0.0.1-py3-none-any.whl", "has_sig": false, "md5_digest": "eab8f9e8430133a56cf3a8dc7a78bdf6", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 33868, "upload_time": "2019-08-11T20:47:48", "url": "https://files.pythonhosted.org/packages/d3/44/3e1cc2aa97060cf3cacb95ce3bd20f35ff36e90d45124b075ef2cb0fb169/potentials-0.0.1-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "59bf5cfb88abc63920e24bd5bd155af6", "sha256": "0642862f0a4b53371312da7e532cabb599279465025e7eeb494c34818d69afcf" }, "downloads": -1, "filename": "potentials-0.0.1.tar.gz", "has_sig": false, "md5_digest": "59bf5cfb88abc63920e24bd5bd155af6", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 23710, "upload_time": "2019-08-11T20:47:50", "url": "https://files.pythonhosted.org/packages/6d/71/135d3e05299f6facfd63aa9df4559bb850827be15a50ece8891879ebe92f/potentials-0.0.1.tar.gz" } ] }