Metadata-Version: 2.1
Name: panedr
Version: 0.5.2
Summary: Read and manipulate Gromacs energy files
Home-page: https://github.com/jbarnoud/panedr
Author: Jonathan Barnoud
Author-email: jonathan@barnoud.net
License: LGPL
Description: Panedr
        ======
        
        |Build Status|
        
        Panedr reads a Gromacs EDR file and returns its content as a pandas
        dataframe. The library exposes one function—the ``edr_to_df``
        function—that gets the path to an EDR file and returns a pandas
        dataframe.
        
        ``panedr`` is compatible with python 2.7 and greater, and with
        python 3.5 and greater.
        
        Example
        -------
        
        .. code:: python
        
            import panedr
        
            # Read the EDR file
            path = 'ener.edr'
            df = panedr.edr_to_df(path)
        
            # The `verbose` optional parameter can be set to True to display the
            # progress on stderr
            df = panedr.edr_to_df(path, verbose=True)
        
            # Get the average pressure after the first 10 ns
            pressure_avg = df[u'Pressure'][df[u'Time'] > 10000].mean()
        
        Install
        -------
        
        .. code:: bash
        
            pip install panedr
        
        Tests
        -----
        
        The ``panedr`` repository contains a series of tests. If you downloaded or
        cloned the code from the repository, you can run the tests. To do so,
        install `pytest <https://docs.pytest.org/>`__, and, in the directory of the
        panedr source code, run:
        
        .. code:: bash
        
            pytest -v tests
        
        License
        -------
        
        Panedr translate in python part of the source code of Gromacs.
        Therefore, Panedr is distributed under the same GNU Lesser General
        Public License version 2.1 as Gromacs.
        
            Panedr — a library to manipulate Gromacs EDR file in python
        
            Copyright (C) 2016 Jonathan Barnoud
        
            This library is free software; you can redistribute it and/or modify
            it under the terms of the GNU Lesser General Public License as
            published by the Free Software Foundation; either version 2.1 of the
            License, or (at your option) any later version.
        
            This library is distributed in the hope that it will be useful, but
            WITHOUT ANY WARRANTY; without even the implied warranty of
            MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
            Lesser General Public License for more details.
        
            You should have received a copy of the GNU Lesser General Public
            License along with this library; if not, write to the Free Software
            Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA
            02110-1301 USA
        
        .. |Build Status| image:: https://travis-ci.org/jbarnoud/panedr.svg
           :target: https://travis-ci.org/jbarnoud/panedr
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: GNU Lesser General Public License v2 or later (LGPLv2+)
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Operating System :: OS Independent
Description-Content-Type: text/x-rst
Provides-Extra: test
