Much of the functionality in PsiRESP depends on RDKit, Psi4, and QCFractal. These packages are easiest distributed through Anaconda, so it is highly recommended to install PsiRESP through conda.

conda install -c conda-forge psiresp

It is generally recommended to install this fully-featured version, as typical usage involving Psi4 and SMILES will require all dependencies. However, you may have already pre-computed molecule geometries, grids, and electrostatic potentials. (An example of using PsiRESP in this minimal way is provided in the example tutorials). Alternatively, you may only want to install a subset of the above dependencies, which are quite heavy. Therefore, a version with minimal dependencies is provided on both conda-forge and PyPI. Via conda, it can be installed with:

conda install -c conda-forge psiresp-base

Only the minimal version is on PyPI:

pip install psiresp

It is recommended to install additional dependencies via conda.

Building from source

In order to build from source, clone the repository:

git clone
cd psiresp

Create an environment with required dependencies:

conda env create -f devtools/conda-envs/environment.yaml
conda activate psiresp

Then 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:

Additional dependencies for full functionality 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.