QuESt: Quantum Energy and Stuff

A hybrid QM/MM project built on the principles of the MolSSI 2017 software summer school.

Installation

To install you first need the MolSSI 2017 Software Summer School stack. Directions can be found here.

To build the C++ side of this project, please run:

python setup.py cmake

To clean the CMake files,

python setup.py clean

To do a local install of the Python directory,

pip install -e .

Testing

Tests can be run using py.test -v.