Installation

Thank you for choosing to install n2v. Here we suggest three different options to install n2v with its psi4 interface.

The easiest way to install is through pip. Notice that the package name is ntov But you will still import module as n2v.

pip install ntov

Be mindful that the pip installation may not include all of the latest changes, thus in case the version obtained through pip is rather old, you should downloading and installing manually:

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

If you don’t have libxc it must be installed as well. Notice that we require the python bindings as well. Let us first install libxc:

conda install -c conda-forge libxc

And we 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

Additional Information:

• 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 us at: gonza445@purdue.edu