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 .

• Pylibxc must be installed as well.

pip install pylibxc2

Installation:

git clone 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 [email protected] or [email protected] 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.