CatFlow: Catalysis WorkFlow
Table of Contents
CatFlow is a staging ground for workflows which may be useful to a more general user base. Currently, these modules are specific in many ways to the SUNCAT groups facilities.
TODO:
[ ]Example usages[ ]Description of the underlying strategy.[ ]Links to recourses setup for SUNCAT.[ ]A workflow
1 Dependencies
This module is optional to the installation of CatKit and as such, the dependencies are not included in the main requirements file.
If you'd like to use this module, the required dependences are: ASE-espresso msgpack
Additionally, many of the standard scripts provided in the examples require integration with the Fireworks workflow architecture.