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-forge. You can use normal conda for this. However, you may occasionally encounter errors where conda hangs or times out, or finds conflicting dependencies. Therefore the best way to install PsiRESP is by using mamba, a very good drop-in alternative for conda.

You can install mamba from conda-forge too:

conda install -c conda-forge mamba

From there, you can use mamba to install fully-featured PsiRESP:

mamba 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. Note – even fully-featured PsiRESP does not install Psi4 by default, as it is often a good idea to have separate environments for a PsiRESP job and the actual (QCFractal-managed) Psi4 computation. To install Psi4:

mamba install -c psi4 psi4

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:

mamba install -c conda-forge psiresp-base

Only the minimal version is on PyPI:

pip install psiresp


For versions of PsiRESP older than 0.4.1, using a plain conda install without mamba may result in very old versions of qcfractal. In that case, please add an extra pin when you install:

conda install -c conda-forge psiresp==0.3.1 "qcfractal>0.15"

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
pip install -e .  # or pip 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.