.. image:: https://travis-ci.org/molmod/molmod.svg?branch=master :target: https://travis-ci.org/molmod/molmod .. image:: https://anaconda.org/molmod/molmod/badges/version.svg :target: https://anaconda.org/molmod/molmod .. image:: https://codecov.io/gh/molmod/molmod/branch/master/graph/badge.svg :target: https://codecov.io/gh/molmod/molmod

MolMod is a collection of molecular modelling tools for python. It is used by other software developed at the CMM, including Yaff, TAMkin and Zeobuilder.

More information about MolMod can be found on the CMM Code website: http://molmod.ugent.be/software

MolMod is distributed as open source software under the conditions of the GPL license version 3. Read the file COPYING for more details, or visit http://www.gnu.org/licenses/

Installation

MolMod can be installed with pip (system wide or in a virtual environment):

.. code:: bash

pip install Cython numpy
pip install molmod

Alternatively, you can install MolMod in your home directory:

.. code:: bash

pip install Cython numpy --user
pip install molmod --user

Lastly, you can also install MolMod with conda. (See https://www.continuum.io/downloads)

.. code:: bash

# Using the builds from Travis-CI ...
conda install -c molmod molmod
# ... or using the packages on conda-force
conda install -c conda-forge molmod

Testing

The tests can be executed as follows:

.. code:: bash

pytest molmod