- 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.
- 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.
- If any unexpected error occurs, please contact us at: victorandscience@gmail.com.
- Any comment, suggestion or change is welcomed as an issue or a pull request.
Learn how to use CADMium with these examples.
Copyright (c) 2020, Wasserman Group
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.