Complementary Repository to pyCADMium. A prolate spheroidal grid-based code for embedding Kohn-Sham Density Functional Theory Calculations. General Documentation can be found here.
To use the examples, clone the repository and install the additional requirements.
git clone https://github.com/wasserman-group/pyCADMium_examples.git
cd pyCADMium_examples
conda install -c conda-forge matplotlib
Proceed to explore each of the directories based on your interests. Each Notebook performs a single task, and thus, they are all self-contained.
For any questions, comments or suggestions please email us at: awasser@purdue.edu Or open an issue and/or pull-request. All contributions are welcomed :)
This repository follows the same guidelines as pyCADMium. Read about them in the main repository
Victor H. Chavez was supported by a fellowship from The Molecular Sciences Software Institute under NSF grant OAC-1547580.
Project based on the MolSSI Cookiecutter.