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.

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.

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.

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).

For the 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).