{
    "info": {
        "author": "Olav Vahtras",
        "author_email": "vahtras@kth.se",
        "bugtrack_url": null,
        "classifiers": [],
        "description": "[![Build Status](https://travis-ci.org/vahtras/loprop.svg?branch=master)](https://travis-ci.org/vahtras/loprop)\n[![Coverage Status](https://coveralls.io/repos/github/vahtras/loprop/badge.svg?branch=master)](https://coveralls.io/github/vahtras/loprop?branch=master)\n\n# Loprop for Dalton\n\n\nThis code is an implementation of the LoProp algorithm based on Gagliardi et al., JCP **121**, 4494 (2004) for postprocessing calculation with Dalton (http://daltonprogram.org)\n\n## How to cite this software\n\nLoProp for Dalton, Olav Vahtras (2014). http://dx.doi.org/10.5281/zenodo.13276\n\n## Requirements\n\nA python installation with `numpy` and `scipy` libraries\n\n## Installation\n\n### 1)\n\nTo install the latest version\n\n```bash\n$ git clone https://github.com/vahtras/loprop.git\n$ cd loprop\n$ pip install -r requirements.txt\n```\n\nThis will automatically put loprop into your path.  \nWorks with virtualenv and anaconda.\n\n\n## Test\n\nWith `nose` installed one can travers all tests which should give\n\n```\n$ pip install nose\n$ python -m nose\n.......................................................................................................................................................................................................................................................................\n----------------------------------------------------------------------\nRan 263 tests in 12.499s\n\nOK\n```\n\n## Basic usage\n\nTo setup a Dalton calculation for postprocessing with loprop, a typical input file is as follows\n\n```\n**DALTON INPUT\n.RUN RESP\n*END OF GENERAL\n**WAVE FUNCTION\n.INTERFACE\n.HF\n**INTEGRAL\n.NOSUP\n.DIPLEN\n.SECMOM\n**RESPONSE\n*LINEAR\n.DIPLEN\n*END OF\n```\n\nThis is required for calculating atomic dipoles, quadrupoles and polarizabilities\nOne-electron integral files are required that are not normally saved after a Dalton calculation. The dalton program should be executed with the following options\n\n```\n$ dalton -get \"AOONEINT AOPROPER\" hf h2o\n```\n\nA sample run with charges and isotropic polarizabilities is\n```\n$ loprop -f hf_h2o.tar.gz -l 0 -a 1\nAU\n3 0 1 1\n1     0.000     0.000     0.698    -0.703     3.466\n1    -1.481     0.000    -0.349     0.352     1.576\n1     1.481     0.000    -0.349     0.352     1.576\n```\ngenerating a potential file, with local coordinates, charge and polarizability for each atom.\n\n",
        "description_content_type": null,
        "docs_url": null,
        "download_url": "UNKNOWN",
        "downloads": {
            "last_day": -1,
            "last_month": -1,
            "last_week": -1
        },
        "home_page": "UNKNOWN",
        "keywords": null,
        "license": "UNKNOWN",
        "maintainer": null,
        "maintainer_email": null,
        "name": "LoProp",
        "package_url": "https://pypi.org/project/LoProp/",
        "platform": "UNKNOWN",
        "project_url": "https://pypi.org/project/LoProp/",
        "project_urls": {
            "Download": "UNKNOWN",
            "Homepage": "UNKNOWN"
        },
        "release_url": "https://pypi.org/project/LoProp/0.2.2/",
        "requires_dist": null,
        "requires_python": null,
        "summary": "LoProp implementation for Dalton",
        "version": "0.2.2"
    },
    "last_serial": 2638845,
    "releases": {
        "0.1": [],
        "0.1.5": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "6e5003e66289ac11644e654919c67a05",
                    "sha256": "13894f51f5004eb4be2970c406f7518010b3e6f7c677046e48e768a4f43b6569"
                },
                "downloads": -1,
                "filename": "LoProp-0.1.5.tar.gz",
                "has_sig": false,
                "md5_digest": "6e5003e66289ac11644e654919c67a05",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 1349759,
                "upload_time": "2016-02-05T13:54:57",
                "url": "https://files.pythonhosted.org/packages/c7/07/f1ff1014c3d3c9cefcb9187cd1c660c7f04cb9f5c6867057eba3d6086521/LoProp-0.1.5.tar.gz"
            }
        ],
        "0.1.6": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "386acb0546b509b536d65113b1543dfd",
                    "sha256": "724896dbb037bb7ad5751580a188d48f4ce392859acf9ea14c9e9f540528b11f"
                },
                "downloads": -1,
                "filename": "LoProp-0.1.6.tar.gz",
                "has_sig": false,
                "md5_digest": "386acb0546b509b536d65113b1543dfd",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 75855,
                "upload_time": "2016-02-05T16:24:16",
                "url": "https://files.pythonhosted.org/packages/10/9c/8fbe4cff93c178a86bc218b70759e9750c7ce945f269c79815616da85294/LoProp-0.1.6.tar.gz"
            }
        ],
        "0.1.7": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "7fc107f11ed0028a28da3b794595e2d7",
                    "sha256": "86e79490aafe1e29bd4b2dd1da4df64571ea5b7b4b727cbd7f2b70c805d57f18"
                },
                "downloads": -1,
                "filename": "LoProp-0.1.7.tar.gz",
                "has_sig": false,
                "md5_digest": "7fc107f11ed0028a28da3b794595e2d7",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 1406085,
                "upload_time": "2016-04-26T13:03:13",
                "url": "https://files.pythonhosted.org/packages/ec/46/4d596ff7fdb6ac3e12b8bf582b6e04d149fd163e6d3ef4a1bc2ea08092b3/LoProp-0.1.7.tar.gz"
            }
        ],
        "0.1.8": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "3a9b08144bf0a315714fb24d0f57e728",
                    "sha256": "3e2d74033da32d3401e011d02d3f790215d48e95af994c93f357744f6cb4c00f"
                },
                "downloads": -1,
                "filename": "LoProp-0.1.8.tar.gz",
                "has_sig": false,
                "md5_digest": "3a9b08144bf0a315714fb24d0f57e728",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 1406021,
                "upload_time": "2016-04-26T13:24:26",
                "url": "https://files.pythonhosted.org/packages/0f/c2/0df00719603ff7b5486cc6c74d3370a3837a13a5e6e55896436fba9e5f9c/LoProp-0.1.8.tar.gz"
            }
        ],
        "0.2.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "8d62666be9987d98fcb6e84bcc538d2a",
                    "sha256": "fa7914f6a63a311ddbfcc8284fcf5981f4f81b210dc74de583a3dadebbf0a572"
                },
                "downloads": -1,
                "filename": "LoProp-0.2.0.tar.gz",
                "has_sig": false,
                "md5_digest": "8d62666be9987d98fcb6e84bcc538d2a",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 26728,
                "upload_time": "2016-10-07T05:19:07",
                "url": "https://files.pythonhosted.org/packages/da/44/fcf6da3a629c35a91a489fca86d4eced30bc46d5404d884c5cead6c30453/LoProp-0.2.0.tar.gz"
            }
        ],
        "0.2.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "90cb6f1d687c05a3d10902228ae128dc",
                    "sha256": "75537283eaba8fa49cb9c4ebf49029685a5080c9843036fcbe2c925db79974eb"
                },
                "downloads": -1,
                "filename": "LoProp-0.2.1-py2-none-any.whl",
                "has_sig": false,
                "md5_digest": "90cb6f1d687c05a3d10902228ae128dc",
                "packagetype": "bdist_wheel",
                "python_version": "2.7",
                "requires_python": null,
                "size": 1792649,
                "upload_time": "2017-02-13T14:43:26",
                "url": "https://files.pythonhosted.org/packages/78/9c/a89e85d8abc841393accb7184502481857ee359c07827330cb5c74999e17/LoProp-0.2.1-py2-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "e17f914dd42328ddaf6a87b1efc0a70f",
                    "sha256": "f40cefe01cd22898cefb8c93ab675567ca633718431dc222ef6fff0602e5094d"
                },
                "downloads": -1,
                "filename": "LoProp-0.2.1-py3-none-any.whl",
                "has_sig": false,
                "md5_digest": "e17f914dd42328ddaf6a87b1efc0a70f",
                "packagetype": "bdist_wheel",
                "python_version": "3.5",
                "requires_python": null,
                "size": 14161,
                "upload_time": "2017-02-13T15:35:40",
                "url": "https://files.pythonhosted.org/packages/d3/a1/3227f2a0a88600cd29eebe4751ca68bbb34c270acc722b2a5f1adac48444/LoProp-0.2.1-py3-none-any.whl"
            },
            {
                "comment_text": "",
                "digests": {
                    "md5": "836ed7a49a5c63caae6c546ffae61e25",
                    "sha256": "4bc71ce61bf94532b8bb895d73dc9bb1b87e36cb18ebbedccef393f942083f6f"
                },
                "downloads": -1,
                "filename": "LoProp-0.2.1.tar.gz",
                "has_sig": false,
                "md5_digest": "836ed7a49a5c63caae6c546ffae61e25",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 26791,
                "upload_time": "2017-02-13T15:35:29",
                "url": "https://files.pythonhosted.org/packages/22/2f/8afda37a2a0ca6091ec6641c3150a7dfc1cfbeecf7d36e9287ee17609e77/LoProp-0.2.1.tar.gz"
            }
        ],
        "0.2.2": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "ad548d8b3bc33f0b86e1b3ea97aa0abd",
                    "sha256": "676db7d26e4684334980f370b74937aa5c22ff5fe0b07e0ac580d5d372f579e9"
                },
                "downloads": -1,
                "filename": "LoProp-0.2.2.tar.gz",
                "has_sig": false,
                "md5_digest": "ad548d8b3bc33f0b86e1b3ea97aa0abd",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 26766,
                "upload_time": "2017-02-13T16:24:28",
                "url": "https://files.pythonhosted.org/packages/65/be/10846e021a67f77eb7a0bf474d5b4fee5340187a34b8a4f9103fa678adea/LoProp-0.2.2.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "ad548d8b3bc33f0b86e1b3ea97aa0abd",
                "sha256": "676db7d26e4684334980f370b74937aa5c22ff5fe0b07e0ac580d5d372f579e9"
            },
            "downloads": -1,
            "filename": "LoProp-0.2.2.tar.gz",
            "has_sig": false,
            "md5_digest": "ad548d8b3bc33f0b86e1b3ea97aa0abd",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 26766,
            "upload_time": "2017-02-13T16:24:28",
            "url": "https://files.pythonhosted.org/packages/65/be/10846e021a67f77eb7a0bf474d5b4fee5340187a34b8a4f9103fa678adea/LoProp-0.2.2.tar.gz"
        }
    ]
}