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.