{
    "info": {
        "author": "Richard J Gowers",
        "author_email": "",
        "bugtrack_url": null,
        "classifiers": [],
        "description": "# Hydraspa\n\n[![Build Status](https://travis-ci.org/richardjgowers/hydraspa.svg?branch=master)](https://travis-ci.org/richardjgowers/hydraspa)\n[![codecov](https://codecov.io/gh/richardjgowers/hydraspa/branch/master/graph/badge.svg)](https://codecov.io/gh/richardjgowers/hydraspa)\n\nHydraspa (hydra + Raspa) is a Python package for preparing GCMC gas adsorption simulation inputs for the [Raspa](https://github.com/numat/RASPA2) simulation package.\n\n\nPermission to use the structures from the [CoRe MOF Database](http://gregchung.github.io/CoRE-MOFs/) has kindly been given by [Dr. Yongchul G. Chung](https://github.com/gregchung) of [Pusan National University](http://gregchung.github.io/).\n\n\n## Installing hydraspa\n\n```bash\ngit clone https://github.com/richardjgowers/hydraspa.git\n\ncd hydraspa\n\npip install -r requirements.txt .\n\n```\n\n\n## Using hydraspa\n\nhydraspa is designed to be used via the command line to prepare and analyse simulation inputs:\n\n\n```bash\n# Create a simulation template of CO2 in IRMOF-1\nhydraspa create -s IRMOF-1 -g CO2 -f UFF -o myCO2sim\n\n# Split the template into many temperatures and pressures\nhydraspa split myCO2sim/ -p 10k,20k,30k -T  278.0,298.0 -c 20k\n\n# Gather the results once the simulation has been done\nhydraspa gather myCO2sim/\n\n```\n\n\n## Citing\n\nIf this software is useful in your research, please consider citing the following sources:\n\n[D. Nazarian, J. Camp, Y.G. Chung, R.Q. Snurr, D.S. Sholl, \"Large-Scale Refinement of Metal Organic Framework Structures Using DFT,\" Chemistry of Materials, 2016](https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.6b04226)\n\n[Y.G. Chung, J. Camp, M. Haranczyk, B.J. Sikora, W. Bury, V. Krungleviciute, T. Yildirim, O.K. Farha, D.S. Sholl, R.Q. Snurr, \"Computation-Ready, Experimental Metal-Organic Frameworks: A Tool to Enable High-Throughput Computation of Nanoporous Crystals,\" Chemistry of Materials, 2014, 26 (21), pp 6185\u20136192](https://pubs.acs.org/doi/abs/10.1021/cm502594j)\n\n[A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff \"UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations\" Journal of the American Chemical Society, 1992, 114 (25) pp 10024\u201310035](https://pubs.acs.org/doi/abs/10.1021/ja00051a040)\n\n## Contributing\n\nHydraspa is actively being used and developed, if you encounter any issues drop me a line on the issue tracker.",
        "description_content_type": "",
        "docs_url": null,
        "download_url": "",
        "downloads": {
            "last_day": -1,
            "last_month": -1,
            "last_week": -1
        },
        "home_page": "https://github.com/richardjgowers/hydraspa",
        "keywords": "",
        "license": "GPL v3",
        "maintainer": "",
        "maintainer_email": "",
        "name": "hydraspa",
        "package_url": "https://pypi.org/project/hydraspa/",
        "platform": "",
        "project_url": "https://pypi.org/project/hydraspa/",
        "project_urls": {
            "Homepage": "https://github.com/richardjgowers/hydraspa"
        },
        "release_url": "https://pypi.org/project/hydraspa/0.3.1/",
        "requires_dist": null,
        "requires_python": "",
        "summary": "",
        "version": "0.3.1"
    },
    "last_serial": 3819076,
    "releases": {
        "0.2.2": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "4bb8c47bab9b3a31352c6c6d145aa443",
                    "sha256": "a880c286c6ddb629352d8be5f20ca4250b3b1010b935fa24215ff4a4e0dd6e80"
                },
                "downloads": -1,
                "filename": "hydraspa-0.2.2.tar.gz",
                "has_sig": false,
                "md5_digest": "4bb8c47bab9b3a31352c6c6d145aa443",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 4546727,
                "upload_time": "2018-04-26T18:58:22",
                "url": "https://files.pythonhosted.org/packages/8d/c6/f37baad4190b8af407f73a3cfcf10da7920851eff5f30eb9f963e6a5401c/hydraspa-0.2.2.tar.gz"
            }
        ],
        "0.3.1": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "28481685c0d50e618a6ae806ccccf891",
                    "sha256": "45d9ee1fdaf0cfd98c875ae57235ef1cb32d1edb2caa0cb04ba3ff5fa6ddaa54"
                },
                "downloads": -1,
                "filename": "hydraspa-0.3.1.tar.gz",
                "has_sig": false,
                "md5_digest": "28481685c0d50e618a6ae806ccccf891",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 4623884,
                "upload_time": "2018-04-29T18:25:44",
                "url": "https://files.pythonhosted.org/packages/4c/65/f896ca25c16f7fa2e8946260ec5d77a56c2ad1bb24119f8ce080769088ad/hydraspa-0.3.1.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "28481685c0d50e618a6ae806ccccf891",
                "sha256": "45d9ee1fdaf0cfd98c875ae57235ef1cb32d1edb2caa0cb04ba3ff5fa6ddaa54"
            },
            "downloads": -1,
            "filename": "hydraspa-0.3.1.tar.gz",
            "has_sig": false,
            "md5_digest": "28481685c0d50e618a6ae806ccccf891",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 4623884,
            "upload_time": "2018-04-29T18:25:44",
            "url": "https://files.pythonhosted.org/packages/4c/65/f896ca25c16f7fa2e8946260ec5d77a56c2ad1bb24119f8ce080769088ad/hydraspa-0.3.1.tar.gz"
        }
    ]
}