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.