search

SUNCAT-Center / catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
GNU General Public License v3.0
96 stars 104 forks source link
catalyst catmap chemical-engineering chemical-kinetics materials-design materials-informatics materials-science materials-screening python

readme

Build Status Software License Documentation Status

CatMAP

INSTALLATION

pip/setup.py

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.

via add-to Path

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.

Cite

If you find CatMAP useful to your research, please cite:

Medford, A. J., Shi, C., Hoffmann, M. J., Lausche, A. C., Fitzgibbon, S. R., Bligaard, T., & Nørskov, J. K. (2015). CatMAP: a software package for descriptor-based microkinetic mapping of catalytic trends. Catalysis Letters, 145, 794-807.

If you are using the current version of CatMAP, please also cite:

Vijay, S., H. Heenen, H., Singh, A. R., Chan, K., & Voss, J. (2024). Number of sites‐based solver for determining coverages from steady‐state mean‐field micro‐kinetic models. Journal of Computational Chemistry, 45(9), 546-551.

which details the implementation of the numbers solver, the current default solver used by CatMAP for improved numerical stability. The behavior of previous catmap versions ( <=v0.3.2 ) can be reproduced via use_numbers_solver = False