.. -*- mode: rst -*-

=========
 INSTALL
=========

This document should help you to install the **GromacsWrapper**
package. The installation uses `setuptools`_ ; if this is not
available on your system you can either let the installer download it
automatically from the internet (so just go to `Quick installation
instructions`_) or install it using your package manager, eg::

  aptitude install python-setuptools

or similar.

Please raise and issue in the `Issue Tracker`_ if problems occur or if
you have suggestions on how to improve the package or these
instructions.

.. _Issue Tracker: https://github.com/Becksteinlab/GromacsWrapper/issues
.. _setuptools: https://pypi.python.org/pypi/setuptools


Quick installation instructions
===============================

The latest release can be directly installed
from the internet::

  pip install GromacsWrapper

This will automatically download and install the `latest version of
GromacsWrapper from PyPi`_.

.. _`latest version of GromacsWrapper from PyPi`:
   https://pypi.python.org/pypi/GromacsWrapper

Manual Download
===============

If your prefer to download manually, get the latest stable release
from https://github.com/Becksteinlab/GromacsWrapper/releases and
either ::

  pip install GromacsWrapper-0.4.0.tar.gz

or install from the unpacked source::

  tar -zxvf GromacsWrapper-0.4.0.tar.gz
  cd GromacsWrapper-0.4.0
  python setup.py install



Source code access
==================

The tar archive from https://github.com/Becksteinlab/GromacsWrapper/releases
contains a full source code distribution.

In order to follow code development you can also browse the code
**git** repository at http://github.com/Becksteinlab/GromacsWrapper or
clone the git repository from

   git://github.com/Becksteinlab/GromacsWrapper.git
 
and checkout the ``develop`` branch::

   git clone https://github.com/Becksteinlab/GromacsWrapper.git
   cd GromacsWrapper
   git checkout -b develop origin/develop


Requirements
============

Python_ 2.7 and Gromacs_ must be installed. ipython_ is very much
recommended. These packages might already be available through your
local package manager such as ``aptitude/apt``, ``yum``, ``yast``,
``fink`` or ``macports``.

.. _Python: http://www.python.org
.. _Gromacs: http://www.gromacs.org
.. _ipython: http://ipython.scipy.org


System requirements
-------------------

Tested with Python 2.7 on Linux and Mac OS X. Earlier python versions
are not supported.


Required python modules
-----------------------

The basic package makes use of numpy_ and can use matplotlib_ . Only
numpy_ is immediately required (and automatically installed).

.. _numpy: http://numpy.scipy.org
.. _matplotlib: http://matplotlib.sourceforge.net/

For the :mod:`gromacs.analysis` library additional packages are required:

  =============  ==========  ==================================================
  package        version     source
  =============  ==========  ==================================================
  matplotlib     >=0.91.3    http://matplotlib.sourceforge.net/
  scipy                      http://www.scipy.org/
  RecSQL         >=0.3       https://github.com/orbeckst/RecSQL
  =============  ==========  ==================================================

It is generally easier to install ``scipy`` and ``matplotlib`` through
your distribution manager. ``recsql`` can be easily installed with
``pip`` (if it is not automatically installed).