Metadata-Version: 1.1
Name: GromacsWrapper
Version: 0.6.1
Summary: A python wrapper around the gromacs tools.
Home-page: https://github.com/Becksteinlab/GromacsWrapper
Author: Oliver Beckstein
Author-email: orbeckst@gmail.com
License: GPLv3
Download-URL: https://github.com/Becksteinlab/GromacsWrapper/downloads
Description: .. -*- mode: rst -*-
        .. The whole GromacsWrapper package is Copyright (c) 2009,2010,2011,2012 Oliver Beckstein,
        .. except where noted otherwise.
        
        
        ========================
         README: GromacsWrapper
        ========================
        
        |build| |cov| |docs| |zenodo| 
        
        A primitive wrapper around the Gromacs tools until we have proper
        python bindings. It also provides a small library (cook book) of
        often-used recipes and an optional analysis module with plugins for
        more complicated analysis tasks.
        
        `Documentation`_ is mostly provided through the python doc strings and
        available at http://gromacswrapper.readthedocs.org for recent releases.
        
        The source code is available in the `GromacsWrapper git repository`_.
        
        Please be aware that this is **alpha** software that most definitely
        contains bugs. It is *your* responsibility to ensure that you are
        running simulations with sensible parameters.
        
        .. _Documentation: 
           http://gromacswrapper.readthedocs.org/en/latest/
        .. _GromacsWrapper git repository:
           http://github.com/Becksteinlab/GromacsWrapper
        .. |build| image:: https://travis-ci.org/Becksteinlab/GromacsWrapper.svg?branch=develop
           :target: https://travis-ci.org/Becksteinlab/GromacsWrapper
           :alt: Build Status
        .. |cov| image:: https://codecov.io/gh/Becksteinlab/GromacsWrapper/branch/develop/graph/badge.svg
           :target: https://codecov.io/gh/Becksteinlab/GromacsWrapper?branch=develop
           :alt: Code Coverage
           :scale: 100%
        .. |zenodo| image:: https://zenodo.org/badge/13219/Becksteinlab/GromacsWrapper.svg
           :target: https://zenodo.org/badge/latestdoi/13219/Becksteinlab/GromacsWrapper
           :alt: Latest release on zenodo (with DOI)
        .. |docs| image:: https://readthedocs.org/projects/gromacswrapper/badge/?version=latest
           :target: http://gromacswrapper.readthedocs.org/en/latest/?badge=latest
           :alt: Documentation
        
        Licence
        =======
        
        The **GromacsWrapper** package is made available under the terms of
        the `GNU Public License v3`_ (or any higher version at your choice)
        except as noted below. See the file COPYING for the licensing terms
        for all modules.
        
        The **vmd** module is made available under the `LGPL v3`_ (see COPYING
        and COPYING.LESSER). **numkit** is provided under the "`Modified BSD
        Licence`_" (as it contains some code from scipy_).
        
        .. _GNU Public License v3: http://www.gnu.org/licenses/gpl.html
        .. _LGPL v3: http://www.gnu.org/licenses/lgpl.html
        .. _Modified BSD Licence: http://www.opensource.org/licenses/bsd-license.php
        .. _scipy: http://www.scipy.org
        
        The distribution contains third party software that is copyrighted by
        the authors but distributed under licences compatible with this
        package license. Where permitted and necessary, software/files were
        modified to integrate with GromacsWrapper.
        
        
        Installation
        ============
        
        Releases
        --------
        
        The `latest version of GromacsWrapper from PyPi`_ and can be installed
        with ::
        
          pip install GromacsWrapper
        
        .. _`latest version of GromacsWrapper from PyPi`:
           https://pypi.python.org/pypi/GromacsWrapper
        
        Development version
        -------------------
        
        The *develop* branch in the GitHub source repository generally
        contains useful code but nevertheless, things can break in weird and
        wonderful ways. Please report issues through the `Issue Tracker`_ and
        mention that you used the *develop branch*.
        
        To use the *development code base*:  checkout the ``develop`` branch::
        
           git clone https://github.com/Becksteinlab/GromacsWrapper.git
           cd GromacsWrapper
           git checkout -b develop origin/develop
        
        and install ::
        
           python setup.py install
        
        
        
        
        Download and Availability
        =========================
        
        The GromacsWrapper home page is
        http://github.com/Becksteinlab/GromacsWrapper.  The latest release of the
        package is being made available from https://github.com/Becksteinlab/GromacsWrapper/releases
        
        You can also clone the `GromacsWrapper git repository`_ or fork for
        your own development::
        
          git clone git://github.com/Becksteinlab/GromacsWrapper.git
        
        
        Reporting Bugs and Contributing to GromacsWrapper
        =================================================
        
        Please use the `Issue Tracker`_ to report bugs, installation problems,
        and feature requests.
        
        **Pull requests** for bug fixes and enhancements are very welcome.
        
        .. _Issue Tracker: http://github.com/Becksteinlab/GromacsWrapper/issues
        
        Building Documentation
        ======================
        
        Install Sphinx::
        
           apt-get install python-sphinx
        
        and compile::
        
           cd package/doc/sphinx
           make html
        
        
        
        Citing
        ======
        
        |zenodo|
        
        GromacsWrapper was written by Oliver Beckstein with contributions from
        many other people. Please see the file AUTHORS_ for all the names.
        
        If you find this package useful and use it in published work I'd be
        grateful if it was acknowledged in text as
        
          "... used GromacsWrapper (Oliver Beckstein et al,
          http://github.com/Becksteinlab/GromacsWrapper doi: 10.5281/zenodo.17901)"
        
        or in the Acknowledgements section.
        
        Thank you.
        
        .. _AUTHORS:
           https://raw.githubusercontent.com/Becksteinlab/GromacsWrapper/develop/AUTHORS
        
        
Keywords: science Gromacs analysis 'molecular dynamics'
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License (GPL)
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
