CatMap can be installed directly via pip:

pip install --upgrade https://github.com/SUNCAT-Center/catmap/zipball/master

or download/clone the repository and run

python setup.py install

as of the repository root folder.

To use the package add this directory to the PYTHONPATH, e.g. in bash shell:

export PYTHONPATH=$HOME/THIS_FOLDER_PATH:$PYTHONPATH

or in cshell:

setenv PYTHONPATH $HOME/THIS_FOLDER_PATH:$PYTHONPATH

You will need to ensure that you are running python version 2.5 or greater, and that the mpmath, numpy, scipy, ase, and matplotlib python libraries are installed. A significant speed increase can also be obtained by including the gmpy package.

The installation can be verified by starting python and typing the following commands:

import numpy
import mpmath
import matplotlib
import catmap

See the documentation for more details and tutorials.