INSTALL¶
This document should help you to install the GromacsWrapper package. 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-0.7.0.tar.gz
or install from the unpacked source:
tar -zxvf GromacsWrapper-0.7.0.tar.gz
cd GromacsWrapper-0.7.0
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 https://github.com/Becksteinlab/GromacsWrapper or clone the git repository from
git://github.com/Becksteinlab/GromacsWrapper.git
and checkout the *master& branch:
git clone https://github.com/Becksteinlab/GromacsWrapper.git
cd GromacsWrapper
Requirements¶
Python 2.7.x or Python >= 3.4 and Gromacs (4.6.x, 2016, 2018) 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.x and Python 3.5/3.6 on Linux and Mac OS X. Earlier Python versions are not supported.
Note
Python 3 support is currently in alpha state; in principle it is fully supported but if you find bugs please report them through the Issue Tracker.