PsiRESP depends on Psi4 and RDKit, neither of which are available on PyPI. It is highly recommended to first create an environment with these dependencies:

git clone
cd psiresp
# create new environment with dependencies
conda env create -f devtools/conda-envs/environment.yaml
conda activate psiresp

The easiest approach to install the latest release is then to use pip:

# pip
pip install psiresp

If you need the latest development environment, build from source:

# build the package
python develop  # or python install if not creating a development environment

To run tests:

cd psiresp/tests/
pytest . --disable-pytest-warnings


The core dependencies of PsiRESP are:

Psi4 and RDKit are only available via conda, so it is best to use conda to create your Python environment. An environment file is provided for use with conda, as demonstrated above.