Welcome to CatKit! A staging ground for computational tools which are generally useful for catalysis research. The goal of the project is to provide a communal location for those interested in hosting such tools under a common banner. In doing so, we hope to provide the infrastructure to produce more advanced functionality based on modular components of individual contributors.
You can find our [[http://catkit.readthedocs.io/en/latest/?badge=latest][full documentation here]].
pip install git+https://github.com/SUNCAT-Center/CatKit.git
For usage on high-performance computers, installation will need to be performed locally which can be done using:
pip install --user git+https://github.com/SUNCAT-Center/CatKit.git
These commands will install all of the necessary dependencies for you.
** Source installation Alternatively, clone the git repo to your home directory.
git clone https://github.com/SUNCAT-Center/CatKit.git catkit
Then, add =~/catkit/bin= and =~/catkit= to your =PATH= and =PYTHONPATH= environment variables by adding the following line to your =~/.bashrc= file.
export PYTHONPATH=~/catkit:$PYTHONPATH export PATH=~/catkit/bin:$PATH
And install the package:
cd catkit/ python setup.py install
CatGen: Catalysis Generator CatGen is an enumeration module designed to construct various catalytic structures.
[X] Gas phase molecules
[ ] Bulk structures
[X] Surfaces structures
[X] Adsorption sites
[X] Catalytic structures
It also has functionality for enumeration of other systems relevant to the field of catalysis.
For additional details regarding how the generator operates, including example usage, see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catgen.html][CatGen documentation]].
Currently, CatFlow's functionality utilizes [[https://materialsproject.github.io/fireworks/][Fireworks]] and many of the functions are also specifically tailored to work on the high-performance computers which are available to the [[http://suncat.stanford.edu/][SUNCAT]] group as Stanford.
For additional detail see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catflow.html][CatFlow documentation]].
A full list of required packaged can be found in [[./requirements.txt][the requirements]].