{ "info": { "author": "Jonathan Barnoud", "author_email": "jonathan@barnoud.net", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Intended Audience :: Developers", "License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)", "Operating System :: OS Independent", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Scientific/Engineering :: Physics" ], "description": "Panedr\n======\n\n|Build Status|\n\nPanedr reads a Gromacs EDR file and returns its content as a pandas\ndataframe. The library exposes one function\u2014the ``edr_to_df``\nfunction\u2014that gets the path to an EDR file and returns a pandas\ndataframe.\n\n``panedr`` is compatible with python 2.7 and greater, and with\npython 3.5 and greater.\n\nExample\n-------\n\n.. code:: python\n\n import panedr\n\n # Read the EDR file\n path = 'ener.edr'\n df = panedr.edr_to_df(path)\n\n # The `verbose` optional parameter can be set to True to display the\n # progress on stderr\n df = panedr.edr_to_df(path, verbose=True)\n\n # Get the average pressure after the first 10 ns\n pressure_avg = df[u'Pressure'][df[u'Time'] > 10000].mean()\n\nInstall\n-------\n\n.. code:: bash\n\n pip install panedr\n\nTests\n-----\n\nThe ``panedr`` repository contains a series of tests. If you downloaded or\ncloned the code from the repository, you can run the tests. To do so,\ninstall `pytest `__, and, in the directory of the\npanedr source code, run:\n\n.. code:: bash\n\n pytest -v tests\n\nLicense\n-------\n\nPanedr translate in python part of the source code of Gromacs.\nTherefore, Panedr is distributed under the same GNU Lesser General\nPublic License version 2.1 as Gromacs.\n\n Panedr \u2014 a library to manipulate Gromacs EDR file in python\n\n Copyright (C) 2016 Jonathan Barnoud\n\n This library is free software; you can redistribute it and/or modify\n it under the terms of the GNU Lesser General Public License as\n published by the Free Software Foundation; either version 2.1 of the\n License, or (at your option) any later version.\n\n This library is distributed in the hope that it will be useful, but\n WITHOUT ANY WARRANTY; without even the implied warranty of\n MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU\n Lesser General Public License for more details.\n\n You should have received a copy of the GNU Lesser General Public\n License along with this library; if not, write to the Free Software\n Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA\n 02110-1301 USA\n\n.. |Build Status| image:: https://travis-ci.org/jbarnoud/panedr.svg\n :target: https://travis-ci.org/jbarnoud/panedr\n\n\n\n", "description_content_type": "text/x-rst", "docs_url": null, "download_url": "", "downloads": { "last_day": -1, "last_month": -1, "last_week": -1 }, "home_page": "https://github.com/jbarnoud/panedr", "keywords": "", "license": "LGPL", "maintainer": "", "maintainer_email": "", "name": "panedr", "package_url": "https://pypi.org/project/panedr/", "platform": "", "project_url": "https://pypi.org/project/panedr/", "project_urls": { "Homepage": "https://github.com/jbarnoud/panedr" }, "release_url": "https://pypi.org/project/panedr/0.5.2/", "requires_dist": [ "pandas", "pbr", "six ; extra 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