crisely09/fdeta

Tools to perform FDET calculations using MD averaged densities.

FDET-Averaged

Tools for FDET with MD averaged rhoB densities.

Installation

• 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/)

• Install library locally

    pip install --user -e .
  

Copyright

Copyright (c) 2019, Cristina E. González-Espinoza and Niccolò Ricardi.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0.