Introduction

Documentation | PyPI | GitHub

PyMPFIT is a Python implementation of the Multipole Fitting (MPFIT) algorithm for deriving partial atomic charges from Gaussian distributed multipole moments. PyMPFIT, originally a fork of openff-recharge, is built upon open-source libraries, including OpenFF Recharge and OpenFF Toolkit.

Features

The framework currently supports:

• Generating multi-conformer QC DMA and multipole moment data

  • Directly by interfacing with the Psi4 / GDMA quantum chemical code

  • From wavefunctions stored within a QCFractal instance, including the QCArchive

• Flexible, Bayesian virtual site fitting powered by Pyro with planned support for NumPyro

• A SMARTS port for direct partial charge output

• An SQLite database backend for efficient high-throughput scaling