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wasserman-group/n2v


n2v


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.