1. Installation

MD-SAPT can be installed from the psi4 Conda repo like so:

conda install -c psi4/label/dev -c conda-forge mdsapt

Alternatively, it can be installed by cloning the GitHub repository.

git clone https://github.com/calpolyccg/MDSAPT.git
pip install ./MDSAPT

To ensure it’s been installed correctly, run mdsapt or python3 -m mdsapt.