- Learn how to use
n2v
with these examples
- 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
git clone https://github.com/wasserman-group/n2v.git
cd n2v
pip install .
- 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 (c) 2021, 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.