{
    "info": {
        "author": "Lee-Ping Wang, Chenchen Song",
        "author_email": "",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 4 - Beta",
            "Intended Audience :: Science/Research",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3"
        ],
        "description": "![geomeTRIC](https://user-images.githubusercontent.com/1441560/56555299-600d1980-6549-11e9-9f05-b1e8b899a292.png)\n\n[![Build Status](https://travis-ci.org/leeping/geomeTRIC.svg?branch=master)](https://travis-ci.org/leeping/geomeTRIC)\n[![codecov](https://codecov.io/gh/leeping/geometric/branch/master/graph/badge.svg)](https://codecov.io/gh/leeping/geometric)\n\nThis is a geometry optimization code for molecular structures.\nThe code works by calling external software for the energy and \ngradient through wrapper functions.  Q-Chem, TeraChem, Psi4, \nand Molpro are supported quantum chemistry codes through the\ncommand line interface.  The PySCF and QCArchive packages \nalso provide interfaces to geomeTRIC for optimization. MM \noptimizations using OpenMM and Gromacs are also supported \nthrough the command line interface.\n\nAuthors: Lee-Ping Wang, Chenchen Song\n\nContributors: Yudong Qiu (Psi4 engine, error handling); Daniel G. A. Smith (Testing framework, QCEngine JSON API); Sebastian Lee (Molpro engine); Chaya Stern (Travis, Conda); Qiming Sun (Custom engine); Alberto Gobbi (Batch energy/gradient, logging); Josh Horton (convergence criteria)\n\nContact Email: leeping@ucdavis.edu\n\nIf this code has benefited your research, please support us by citing:\n\nWang, L.-P.; Song, C.C. (2016) \"Geometry optimization made simple with translation and rotation coordinates\", J. Chem, Phys. 144, 214108.\nhttp://dx.doi.org/10.1063/1.4952956\n\n## Quick Help\n\nPackage dependencies are:\nPython 2.7, 3.5+\nNumPy, Scipy, NetworkX\n\nTo install the code from source, run \"python setup.py install\".\nTo install the latest release from pip, run \"pip install geometric\".\nTo install the latest release from conda-forge, run \"conda install -c conda-forge geometric\".\n\nTo execute the geometry optimizer, run \"geometric-optimize\".\nUse \"-h\" to see the list of command line options.\n\nGenerally, you will need a .xyz file for the coordinates and \none of the supported quantum chemistry software packages installed\non your system.\n\nSupported QM packages are: TeraChem, Q-Chem, Molpro, and Psi4.\nSupported MM packages are: OpenMM, Gromacs.\n\nPlease refer to the example calculations for how to run the code.  \nThe commands to execute the code are contained in \"command.sh\".\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/leeping/geomeTRIC",
        "keywords": "",
        "license": "",
        "maintainer": "",
        "maintainer_email": "",
        "name": "geometric",
        "package_url": "https://pypi.org/project/geometric/",
        "platform": "",
        "project_url": "https://pypi.org/project/geometric/",
        "project_urls": {
            "Homepage": "https://github.com/leeping/geomeTRIC"
        },
        "release_url": "https://pypi.org/project/geometric/0.9.7.1/",
        "requires_dist": null,
        "requires_python": "",
        "summary": "Geometry optimization for quantum chemistry",
        "version": "0.9.7.1"
    },
    "last_serial": 5253734,
    "releases": {
        "0.8.3": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "a390a1eedf581e798e2093d14191ad7d",
                    "sha256": "fd2dfc9e8406d6f4f64a77ecdc8dacaf08907b873d5308393aa1cb87c699aade"
                },
                "downloads": -1,
                "filename": "geometric-0.8.3.tar.gz",
                "has_sig": false,
                "md5_digest": "a390a1eedf581e798e2093d14191ad7d",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 127362,
                "upload_time": "2018-07-26T13:13:10",
                "url": "https://files.pythonhosted.org/packages/e9/77/a4780abe1e809e3ae2346d49e78f6319a3f27e7dd1c079c51a16a25540e4/geometric-0.8.3.tar.gz"
            }
        ],
        "0.8.6": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "7c22c56e2d9a384328c5208e58718204",
                    "sha256": "7b1c80033003c958a6059836eb058357996a04c8f24f0775aaf797ddc604b571"
                },
                "downloads": -1,
                "filename": "geometric-0.8.6.tar.gz",
                "has_sig": false,
                "md5_digest": "7c22c56e2d9a384328c5208e58718204",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 128282,
                "upload_time": "2018-07-26T14:19:15",
                "url": "https://files.pythonhosted.org/packages/29/01/4964331938caa35174aa0496a8af01b2e4ea2ab39bbcd1642ba21042388b/geometric-0.8.6.tar.gz"
            }
        ],
        "0.8.7": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "9b03e3add12fb24f50aaf9bc14c4eef7",
                    "sha256": "6e60f2271e6e44df74c696fa6a69f35ddb787a4c1dd47d9195120d46b79045a5"
                },
                "downloads": -1,
                "filename": "geometric-0.8.7.tar.gz",
                "has_sig": false,
                "md5_digest": "9b03e3add12fb24f50aaf9bc14c4eef7",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 128349,
                "upload_time": "2018-08-08T16:21:06",
                "url": "https://files.pythonhosted.org/packages/1e/1e/1ee5ba9e361d80f5418a9f40ec6b2bfeea1d2bd3f44166e06cba874d766d/geometric-0.8.7.tar.gz"
            }
        ],
        "0.8.8": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "895312fde067d666e1df1cf77e54bb9d",
                    "sha256": "998af76ad8785b89209a965933c35f935b9c1b98a4f26b02b4b74bd1145c8b1c"
                },
                "downloads": -1,
                "filename": "geometric-0.8.8.tar.gz",
                "has_sig": false,
                "md5_digest": "895312fde067d666e1df1cf77e54bb9d",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 130495,
                "upload_time": "2018-08-15T01:51:18",
                "url": "https://files.pythonhosted.org/packages/a2/cc/9bb09e7166419d72b6ad096a043d5816706b7381711adcbe8eb6d268a79f/geometric-0.8.8.tar.gz"
            }
        ],
        "0.8.9": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "b9c45e51074260548d09a1c400aa54e5",
                    "sha256": "d7d812d66efb0a54d5433a1642a25102a2c2efdf9c369b424e4ae31e555927e2"
                },
                "downloads": -1,
                "filename": "geometric-0.8.9.tar.gz",
                "has_sig": false,
                "md5_digest": "b9c45e51074260548d09a1c400aa54e5",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 131853,
                "upload_time": "2018-10-15T18:03:40",
                "url": "https://files.pythonhosted.org/packages/72/b8/da60abfc3a65ba3d261e88e977059ced24cbaf76c56533ffdfd6ac720f40/geometric-0.8.9.tar.gz"
            }
        ],
        "0.9.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "6872b136f7271e0052b4933f778fdc88",
                    "sha256": "ea028882ccdd43dd57a60b900e3a7ff0e690b243c6b77166fe0cfee5d2f80289"
                },
                "downloads": -1,
                "filename": "geometric-0.9.0.tar.gz",
                "has_sig": false,
                "md5_digest": "6872b136f7271e0052b4933f778fdc88",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 131991,
                "upload_time": "2018-10-23T23:13:28",
                "url": "https://files.pythonhosted.org/packages/88/74/e7afe01713d89c1bbbf74614d34271eb4dda1aca4334022f5d1bcc0669a1/geometric-0.9.0.tar.gz"
            }
        ],
        "0.9.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "70a60494ac87e3281c498de542fd58e4",
                    "sha256": "1ba2f594e903201b94b22557d4633d9955aa19f93b5a80fae9de310f01ef4339"
                },
                "downloads": -1,
                "filename": "geometric-0.9.1.tar.gz",
                "has_sig": false,
                "md5_digest": "70a60494ac87e3281c498de542fd58e4",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 133203,
                "upload_time": "2018-11-01T17:55:01",
                "url": "https://files.pythonhosted.org/packages/09/3c/49909e306170bea455b643eca3a546cefc6f465e2630caac19d98bd29421/geometric-0.9.1.tar.gz"
            }
        ],
        "0.9.2": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "21f0b1d823558a9198baf96e08e804b3",
                    "sha256": "db343036107691cef8f6ba521430c8236a3bf1666b8be8caeedeb36e35f79431"
                },
                "downloads": -1,
                "filename": "geometric-0.9.2.tar.gz",
                "has_sig": false,
                "md5_digest": "21f0b1d823558a9198baf96e08e804b3",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 150578,
                "upload_time": "2018-11-11T03:59:05",
                "url": "https://files.pythonhosted.org/packages/ed/e8/9631e96ec495cf781079b811e64a4fb665a5b8754b76e38e76ff92749ad6/geometric-0.9.2.tar.gz"
            }
        ],
        "0.9.3": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "3e5a44f8bffbafecd23d9ff8a96eb051",
                    "sha256": "4205199e9dc6d2587faa54b925ffc2e4f7471456add95ff4753d080091306a18"
                },
                "downloads": -1,
                "filename": "geometric-0.9.3.tar.gz",
                "has_sig": false,
                "md5_digest": "3e5a44f8bffbafecd23d9ff8a96eb051",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 151903,
                "upload_time": "2019-02-16T05:39:28",
                "url": "https://files.pythonhosted.org/packages/33/88/afa15016a82669b9a9c432fbed31dfa4dc8487b9691ee5d9f1924ee70deb/geometric-0.9.3.tar.gz"
            }
        ],
        "0.9.4": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "cab469214599754ecff9b26018ca7fb8",
                    "sha256": "f5eb6b3659ce2902d1f4d841160dcc6332341bf302f94c4418696a551e38dbaf"
                },
                "downloads": -1,
                "filename": "geometric-0.9.4.tar.gz",
                "has_sig": false,
                "md5_digest": "cab469214599754ecff9b26018ca7fb8",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 159678,
                "upload_time": "2019-03-01T03:58:21",
                "url": "https://files.pythonhosted.org/packages/0b/69/4e81e0255c1f9cd334d98be1543674b42e4b47ddcb08bcce34b11bb1f1d5/geometric-0.9.4.tar.gz"
            }
        ],
        "0.9.5": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "134ceb5d616ed89fb2874e8c89bb43c6",
                    "sha256": "3b7ccab62b758957b61217234a7f072f0430f7c6c8c027515ee079e84837b174"
                },
                "downloads": -1,
                "filename": "geometric-0.9.5.tar.gz",
                "has_sig": false,
                "md5_digest": "134ceb5d616ed89fb2874e8c89bb43c6",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 169121,
                "upload_time": "2019-03-13T16:29:42",
                "url": "https://files.pythonhosted.org/packages/52/b5/dfe255ea8a62b9f540860c4a470c5db2b80715c2ce6c544e8854de3e83f6/geometric-0.9.5.tar.gz"
            }
        ],
        "0.9.5.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "24ea28d538964a1a38ad1d32bbcf2f1a",
                    "sha256": "ce0dfdaea50410f52a6378caa0d4029701aad91f9cdd21c207ccf2d0f6d05f9c"
                },
                "downloads": -1,
                "filename": "geometric-0.9.5.1.tar.gz",
                "has_sig": false,
                "md5_digest": "24ea28d538964a1a38ad1d32bbcf2f1a",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 169526,
                "upload_time": "2019-03-20T02:51:07",
                "url": "https://files.pythonhosted.org/packages/eb/0e/30eae707c741aecbb806d50139da210eec6f8b56b492f7838c8f43c90034/geometric-0.9.5.1.tar.gz"
            }
        ],
        "0.9.6": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "b3d57fd712020b2abcdebea94fbeaecf",
                    "sha256": "3afef468d1b9c928f54b88b61665b5de2074a25448fa72a3ecc0bcbae97e7e33"
                },
                "downloads": -1,
                "filename": "geometric-0.9.6.tar.gz",
                "has_sig": false,
                "md5_digest": "b3d57fd712020b2abcdebea94fbeaecf",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 181146,
                "upload_time": "2019-04-17T14:37:27",
                "url": "https://files.pythonhosted.org/packages/0c/73/bedc8394af2e9651e9d7cffac9225f9c022d8107d3bfa8873f1124fd52f3/geometric-0.9.6.tar.gz"
            }
        ],
        "0.9.7.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "ffc977c16e2a61f084249d210bc3ed36",
                    "sha256": "900937f14430e5c6cff077ba4ffd1e76385040c94a8ea29fbe23ebeb81f13f73"
                },
                "downloads": -1,
                "filename": "geometric-0.9.7.1.tar.gz",
                "has_sig": false,
                "md5_digest": "ffc977c16e2a61f084249d210bc3ed36",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 183433,
                "upload_time": "2019-05-10T19:39:00",
                "url": "https://files.pythonhosted.org/packages/eb/5c/fc91dcbb44303eb62741c0841251211b416b18e44c53cd49e8d5d7f4b7e1/geometric-0.9.7.1.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "ffc977c16e2a61f084249d210bc3ed36",
                "sha256": "900937f14430e5c6cff077ba4ffd1e76385040c94a8ea29fbe23ebeb81f13f73"
            },
            "downloads": -1,
            "filename": "geometric-0.9.7.1.tar.gz",
            "has_sig": false,
            "md5_digest": "ffc977c16e2a61f084249d210bc3ed36",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 183433,
            "upload_time": "2019-05-10T19:39:00",
            "url": "https://files.pythonhosted.org/packages/eb/5c/fc91dcbb44303eb62741c0841251211b416b18e44c53cd49e8d5d7f4b7e1/geometric-0.9.7.1.tar.gz"
        }
    ]
}