ntov 0.5.0

Tutorials:

• Learn how to use n2v with these examples

Installation. Additional Dependencies:

• Psi4 or PySCF must be installed.

conda install -c psi4 psi4

pip install pyscf

• If using pyscf, please install gbasis.

git clone https://github.com/theochem/gbasis.git
cd gbasis
pip install .

• Libxc and pylibxc must be installed as well.

conda install -c conda-forge libxc

• To communicate libxc with your python site-packages folder:

wget http://www.tddft.org/programs/libxc/down.php?file=5.1.7/libxc-5.1.7.tar.gz -O - | tar -xz # Download and extract libxc. May not be the most updated version
cd libxc-5.1.7 # Move into libxc directory. 
python setup.py install # Install pylibxc

Installation:

git clone --branch Engine https://github.com/wasserman-group/n2v.git
cd n2v
pip install .

Additional Information:

• We recommend the use of a conda environment (Python 3.7 or higher).
• If installing in Windows, we recommend the use of WSL.
• If any unexpected error occurs, please contact Victor H. Chavez or Yuming Shi at gonza445@purdue.edu or shi449@purdue.edu respectively.

Copyright

Copyright (c) 2021, 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.