Tools for FDET with MD averaged rhoB densities.
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Prerequisites
- Python 3.6 or higher
- Numpy 1.8.0 or higher
- Scipy 0.10 or higher (0.12.0 or higher for python 3.4 - 3.8)
- QCElemental (https://github.com/MolSSI/QCElemental)
- Nose
- Chemcoord (http://chemcoord.readthedocs.org/)
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Install library locally
pip install --user -e .
Copyright (c) 2019, Cristina E. González-Espinoza and Niccolò Ricardi.
Project based on the Computational Molecular Science Python Cookiecutter version 1.0.