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 libint=2.9 pygdma -c conda-forge -y
conda activate pympfit

Note

The libint=2.9 pin is a temporary workaround for a psi4/libint2 compatibility issue. This will be resolved in psi4 v1.10 build 3.

Install

pip install pympfit

Optional: Bayesian Virtual Site Fitting

pip install pyro-ppl arviz matplotlib sphericart-torch

Development Installation

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