{ "info": { "author": "Lukasz Mentel", "author_email": "lmmentel@gmail.com", "bugtrack_url": null, "classifiers": [ "Environment :: Console", "Operating System :: POSIX :: Linux", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics" ], "description": "# srbogrid - Space-Reduced Bond Order Grid\n\nThis module calculates the Space-Reduced Bond Order grids for optimal\nconfiguration space sampling of the potenial energy curves for diatomics.\n\nThe code is based on the work described in: Rampino, S. (2016). Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach. The Journal of Physical Chemistry A, 120(27), 4683\u20134692. [doi: 10.1021/acs.jpca.5b10018](http://doi.org/10.1021/acs.jpca.5b10018)\n\n## Tutorial\n\nA short tutorial is available\n[here](http://nbviewer.jupyter.org/github/lmmentel/srbogrid/blob/master/notebooks/tutorial.ipynb) as a jupyter notebook.", "description_content_type": null, "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/lmmentel/srbogrid", "keywords": "", "license": "", "maintainer": "", "maintainer_email": "", "name": "srbogrid", "package_url": "https://pypi.org/project/srbogrid/", "platform": "UNKNOWN", "project_url": "https://pypi.org/project/srbogrid/", "project_urls": { "Homepage": "https://github.com/lmmentel/srbogrid" }, "release_url": "https://pypi.org/project/srbogrid/0.1.1/", "requires_dist": [ "numpy", "scipy" ], "requires_python": "", "summary": "Package for calculating space-reduced bond-order grids for diatomics", "version": "0.1.1" }, "last_serial": 2657701, "releases": { "0.1.1": [ { "comment_text": "", "digests": { "md5": "bf7fe1d1f2eb8131f4542d05bad19229", "sha256": "83c5531a546a73b17373edded0c43f75ebee852911e64215537ff8f7843f7dbe" }, "downloads": -1, "filename": "srbogrid-0.1.1-py3-none-any.whl", "has_sig": false, "md5_digest": "bf7fe1d1f2eb8131f4542d05bad19229", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 5078, "upload_time": "2017-02-21T13:23:17", "url": "https://files.pythonhosted.org/packages/f6/6c/09a4091865bedf653a9129103f9784484c95e2bd9d82c9711ae316d63b28/srbogrid-0.1.1-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "1181d6d198e9d1c291975ce5ccd8a37c", "sha256": "33a50c738e0a8d794ef0ba56511edc23c6c259d8ada1e8674779c87d21e8ff8d" }, "downloads": -1, "filename": "srbogrid-0.1.1.tar.gz", "has_sig": false, "md5_digest": "1181d6d198e9d1c291975ce5ccd8a37c", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 3279, "upload_time": "2017-02-21T13:23:19", "url": "https://files.pythonhosted.org/packages/fd/f5/586a522000a91d701ac4b3a9044b22fc439c067eede763bcfc10f0fd95d3/srbogrid-0.1.1.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "bf7fe1d1f2eb8131f4542d05bad19229", "sha256": "83c5531a546a73b17373edded0c43f75ebee852911e64215537ff8f7843f7dbe" }, "downloads": -1, "filename": "srbogrid-0.1.1-py3-none-any.whl", "has_sig": false, "md5_digest": "bf7fe1d1f2eb8131f4542d05bad19229", "packagetype": "bdist_wheel", "python_version": "py3", "requires_python": null, "size": 5078, "upload_time": "2017-02-21T13:23:17", "url": "https://files.pythonhosted.org/packages/f6/6c/09a4091865bedf653a9129103f9784484c95e2bd9d82c9711ae316d63b28/srbogrid-0.1.1-py3-none-any.whl" }, { "comment_text": "", "digests": { "md5": "1181d6d198e9d1c291975ce5ccd8a37c", "sha256": "33a50c738e0a8d794ef0ba56511edc23c6c259d8ada1e8674779c87d21e8ff8d" }, "downloads": -1, "filename": "srbogrid-0.1.1.tar.gz", "has_sig": false, "md5_digest": "1181d6d198e9d1c291975ce5ccd8a37c", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 3279, "upload_time": "2017-02-21T13:23:19", "url": "https://files.pythonhosted.org/packages/fd/f5/586a522000a91d701ac4b3a9044b22fc439c067eede763bcfc10f0fd95d3/srbogrid-0.1.1.tar.gz" } ] }