Installation

From pip

pip install pympfit

From source

For development or to get the latest changes:

git clone https://github.com/openforcefield/pympfit.git
cd pympfit

# Create conda environment with all dependencies
conda env create -f devtools/conda-envs/test_env_rdkit.yaml
conda activate pympfit-test-rdkit

# Install in editable mode
pip install -e .

Psi4 and GDMA

GDMA functionality requires Psi4 and PyGDMA, which must be installed via conda:

conda install -c psi4 psi4 pygdma

This is required for both pip and source installations.