ntov 0.3.1

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n(r) to v(r)

"Density-to-potential" inversion Suite.

Tutorials:

• Learn how to use n2v with these examples or try it without installing:

Installation:

• Through pip:

pip install ntov 

• conda coming soon!

Additional dependencies:

• 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

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: [e-mail]

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.