MolMod is developed and tested on modern Linux environments. The installation and usage will therefore be relatively easy on Linux. If you want to use MolMod on other operating systems such as Windows or OSX, you should have a minimal computer geek status to get it working. We are always interested in hearing from your installation adventures.
Some software packages should be installed before MolMod can be installed or used. It is recommended to use the software package management of your Linux distribution to install these dependencies.
The following software must be installed for MolMod:
- Python >= 2.7, < 3.0 (including the header files): http://www.python.org/doc/
- Numpy >= 1.0 or later: http://numpy.scipy.org/
- A Fortran and a C compiler supported by the F2PY module in Numpy, e.g. gfortran and gcc: http://gcc.gnu.org/
- Git: http://git-scm.com/
- Nosetests >= 0.11: http://somethingaboutorange.com/mrl/projects/nose/0.11.2/
- Sphinx >= 1.0: http://sphinx.pocoo.org/
Most Linux distributions can install this software with just a single command:
sudo apt-get install python python-dev python-numpy gfortran gcc git-core python-nose python-sphinx
Debian 5. You first have to become root because the sudo program is not configured by default.
su - apt-get install python python-dev python-numpy gfortran gcc git-core python-nose python-sphinx exit
sudo yum install python-devel numpy numpy-f2py gcc-gfortran gcc git python-nose sphinx
sudo zypper install python-devel python-numpy gcc gcc-fortran git python-nose sphinx
The latest stable release of MolMod can be downloaded here:
Choose a suitable directory, e.g.
~/build, download and unpack the archive:
mkdir -p ~/build cd ~/build wget http://github.com/molmod/molmod/releases/download/v1.1/molmod-1.1.tar.gz tar -xvzf molmod-1.1.tar.gz cd molmod-1.1
Latest development code (experts only)¶
In order to get the latest development version of the source code, and to upload your own changes, you need to work with git. Git is a version control system that makes life easy when a group of people are working on a common source code. All information about git (including downloads and tutorials) can be found here: http://git-scm.com/. The official git URL of MolMod is: git://github.com/molmod/molmod.git. In order to clone the public MolMod repository, run this command:
git clone git://github.com/molmod/molmod.git cd molmod
The version history can be updated with the latest patches with the following command:
There is also a web interface to MolMod’s git repository: https://github.com/molmod/molmod
The following series of commands will download the latest versions of the MolMod package, and will then install it into your home directory.
./setup.py install --user
You are now ready to start using MolMod!
A few quick checks¶
It may be interesting to double check your installation before proceeding, unless you feel lucky.
The MolMod modules should be accessible from any Python session. This can be checked by starting Python interactively and loading the modules manually. There should be no errors when importing the modules. Just, make sure that you change your current directory to something else than the MolMod source tree before trying this test, e.g. as follows:
$ cd $ python Python 2.6.5 (r265:79063, Apr 16 2010, 13:57:41) [GCC 4.4.3] on linux2 Type "help", "copyright", "credits" or "license" for more information. >>> import molmod >>> quit()
Testing your installation¶
The installation can be tested outside the source tree as follows:
cd nosetests -v molmod
This will run a series of tests to check the validity of the outcomes generated by MolMod. If some tests fail, post the output of the tests on the MolMod mailing list. (There are currently three test that are skipped.)