Installation¶

Dependencies¶

PyMPFIT depends on OpenFF packages and Psi4/GDMA, which are distributed via conda-forge. Works with conda, mamba, or micromamba.

conda create -n pympfit python=3.12 openff-recharge openff-interchange openff-utilities psi4 pygdma -c conda-forge -y
conda activate pympfit

pip install pympfit

pip install pyro-ppl arviz matplotlib sphericart-torch

git clone https://github.com/shehan807/pympfit.git
cd pympfit
pip install -e ".[test]"