README.md

RunKMC - A High-Performance Kinetic Monte Carlo Simulator for Polymerization

RunKMC is a kinetic Monte Carlo simulation engine written in C++ with a thin Python wrapper for accessibility. The core engine is also accessible through the command line.

Quick install

The easiest way to install RunKMC is via pip:

pip3 install runkmc

For local development, we recommend using cmake:

pip3 install cmake
make setup

We recommend setting a python virtual environment before installing the package.

python3 -m venv .venv
source .venv/bin/activate

Examples

Documentation for RunKMC concepts can be found here. Example input files can be found in examples. More relevant examples and integrations with SPaRKS🔗 can be found at the supporting data for the manuscript below. This can be found at this repository:

How to Cite

Citeable DOI for this version of RunKMC:

If you use RunKMC in your project, please cite

• Callan, D. H., and Bates, C. M. Efficient Deterministic Modeling of Reversile Copolymerizations, Macromolecules, 2025, doi:10.1021/acs.macromol.5c01421