• Prolate spheroidal coordinates grid-based code that solves a cylindrical problem semi-analytically.
• Calculations of atoms and diatomic molecules in real space.
• Kohn-Sham DFT calculations using density functional approximations by interfacing with libxc.
• Density-to-potential inversion calculations.
• Fragment-based calculations using partition-DFT.

Getting started:

• Clone and install from this repository.
• If installing in Windows, we recommend the use of WSL.

git clone https://github.com/wasserman-group/CADMium.git
cd CADMium
pip install . 

pylibxc must be installed as well.

pip install pylibxc2

• Alternative, one can install libxc through conda and install pylibxc manually.

conda install -c conda-forge libxc
wget http://www.tddft.org/programs/libxc/down.php?file=5.0.0/libxc-5.0.0.tar.gz # Replace with most recent libxc download link
tar -xf libxc-5.0.0.tar.gz                                                      # Replace with name of downloaded file
cd libxc-5.0.0                                                                  # Replace with name of downloaded file
python setup.py install

• Proceed to test your pyCADMium installation. Within the pyCADMium/tests/ folder run:

pytest .

This will run a set of tests dedicated to ensure that your code is fully functional. Be wary of warnings, but don't fret on them if present.

Community Guideliness

• If any unexpected error occurs, please contact us at: [email protected].
• Any comment, suggestion or change is welcomed as an issue or a pull request.

Tutorials:

Learn how to use CADMium with these examples.

Copyright

Copyright (c) 2020, Wasserman Group

Acknowledgements

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.