lammpsio

lammpsio provides a Python interface for reading and writing LAMMPS data and dump files. It also enables interconversion with HOOMD-blue's GSD format. This flexible package enables users to work with LAMMPS files in a variety of ways that improve workflow efficiency and reproducibility.

lammpsio is a pure Python package that can be installed using pip:

pip install lammpsio

or conda:

conda install -c conda-forge lammpsio

Our documentation includes installation, examples, and commands.

Citing lammpsio

When using lammpsio in published work, please cite:

C. L. Petix, M. Kundu, and M. P. Howard, "lammpsio: Transparent and reproducible handling of LAMMPS particle data in Python." Journal of Open Source Software 10, 8962 (2025); doi:10.21105/joss.08962.