{ "info": { "author": "Jonathan Barnoud, Hubert Santuz", "author_email": "jonathan@barnoud.net, hubert.santuz@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Developers", "License :: OSI Approved :: MIT License", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.6", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.2", "Programming Language :: Python :: 3.3", "Programming Language :: Python :: 3.4", "Topic :: Scientific/Engineering :: Bio-Informatics" ], "description": "groIO\n=======================\n\n.. image:: https://travis-ci.org/HubLot/groio.svg?branch=master\n :target: https://travis-ci.org/HubLot/groio\n.. image:: https://coveralls.io/repos/HubLot/groio/badge.svg?branch=master&service=github\n :target: https://coveralls.io/github/HubLot/groio?branch=master\n\n\nA library to handle the reading and writing of a gro file.\n\n\nInstallation\n------------\n\n pip install groio\n\nUsage\n-----\n\n.. code:: python\n\n import groio\n\n #Read a gro file\n title, atoms, box = groio.parse_file(\"filin.gro\")\n\n #Write a gro file\n with open(\"filout.gro\", \"w\") as f:\n for line in groio.write_gro(title, output_atoms, box):\n print(line, end='', file=f)\n\n #Renumber the atoms to avoid number above 100 000\n atoms = groio.renumber(atoms)\n\n\nThe function ``parse_file`` returns :\n\n- ``title``: the title of the system as written on line 1 of the file as a string\n- ``atoms``: a list of atom, each atom is stored as a dictionary\n- ``box``: the box description as written on the last line as a string\n\n\nRun tests\n---------\n\nUnit tests are available through `nosetests python module `_.\n nosetests tests/test_groio.py", "description_content_type": null, "docs_url": null, "download_url": "UNKNOWN", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/HubLot/groio", "keywords": null, "license": "MIT", "maintainer": null, "maintainer_email": null, "name": "groio", "package_url": "https://pypi.org/project/groio/", "platform": "UNKNOWN", "project_url": "https://pypi.org/project/groio/", "project_urls": { "Download": "UNKNOWN", "Homepage": "https://github.com/HubLot/groio" }, "release_url": "https://pypi.org/project/groio/1.0/", "requires_dist": null, "requires_python": null, "summary": "A simple library for gro files", "version": "1.0" }, "last_serial": 1718664, "releases": { "1.0": [ { "comment_text": "", "digests": { "md5": "13ce736f26b626f420012e459f026ff3", "sha256": "39eaef13548e14e546801bd1d7aa871917b22994af3d0181cf962cb125d68816" }, "downloads": -1, "filename": "groio-1.0-py2.7.egg", "has_sig": false, "md5_digest": "13ce736f26b626f420012e459f026ff3", "packagetype": "bdist_egg", "python_version": "2.7", "requires_python": null, "size": 6311, "upload_time": "2015-09-11T09:44:31", "url": "https://files.pythonhosted.org/packages/57/93/bd41b527f03e80664283dca1875977b7c6e71637cbfda107f5efdea3a8ad/groio-1.0-py2.7.egg" }, { "comment_text": "", "digests": { "md5": "b74ada6477590aed4b98201122a91614", "sha256": "5be4f558b5ac5566941f8caad898aac699042ff537e6b0e4cb4ef5577862d793" }, "downloads": -1, "filename": "groio-1.0.tar.gz", "has_sig": false, "md5_digest": "b74ada6477590aed4b98201122a91614", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 207694, "upload_time": "2015-09-11T09:44:36", "url": "https://files.pythonhosted.org/packages/51/df/0167fec121dfb8dc66b161a4c06efa4f8382ac242be90f4154a854a24004/groio-1.0.tar.gz" } ] }, "urls": [ { "comment_text": "", "digests": { "md5": "13ce736f26b626f420012e459f026ff3", "sha256": "39eaef13548e14e546801bd1d7aa871917b22994af3d0181cf962cb125d68816" }, "downloads": -1, "filename": "groio-1.0-py2.7.egg", "has_sig": false, "md5_digest": "13ce736f26b626f420012e459f026ff3", "packagetype": "bdist_egg", "python_version": "2.7", "requires_python": null, "size": 6311, "upload_time": "2015-09-11T09:44:31", "url": "https://files.pythonhosted.org/packages/57/93/bd41b527f03e80664283dca1875977b7c6e71637cbfda107f5efdea3a8ad/groio-1.0-py2.7.egg" }, { "comment_text": "", "digests": { "md5": "b74ada6477590aed4b98201122a91614", "sha256": "5be4f558b5ac5566941f8caad898aac699042ff537e6b0e4cb4ef5577862d793" }, "downloads": -1, "filename": "groio-1.0.tar.gz", "has_sig": false, "md5_digest": "b74ada6477590aed4b98201122a91614", "packagetype": "sdist", "python_version": "source", "requires_python": null, "size": 207694, "upload_time": "2015-09-11T09:44:36", "url": "https://files.pythonhosted.org/packages/51/df/0167fec121dfb8dc66b161a4c06efa4f8382ac242be90f4154a854a24004/groio-1.0.tar.gz" } ] }