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.
This repository has been forked from https://github.com/SUNCAT-Center/CatKit
You can find the original full documentation here.
First, download the library.
git clone https://github.com/raffaelecheula/CatKit.git catkit
Then, install the package.
cd ./catkit
pip install -e .
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.
- [X] Reaction mechanisms
- [X] Reaction routes
For additional details regarding how the generator operates, including example usage, see the CatGen documentation.
CatFlow is currently a staging ground for Workflow code and techniques. These functions are meant to be used in conjunction with the other modules inside CatKit to help automate these tasks.
Currently, CatFlow’s functionality utilizes Fireworks and many of the functions are also specifically tailored to work on the high-performance computers which are available to the SUNCAT group as Stanford.
For additional detail see the CatFlow documentation.
CatKit attempts to make use of basic functionalities implemented by existing softwares when possible to extend its capabilities.
A full list of required packaged can be found in the requirements.