- Learn how to use
n2vwith these examples or try it without installing:
- Through pip:
pip install ntov
- conda coming soon!
- 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=5.0.0/libxc-5.0.0.tar.gz
tar -xf libxc-5.0.0.tar.gz
cd libxc-5.0.0
python setup.py install
- We recommend the use of a conda environment (<3.7).
- 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 (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.