LAMMPS + GRACE example

Two notebooks showing how to run the GRACE universal machine-learning potentials in LAMMPS (pair_style grace/fs, the native evaluator built into the conda-forge lammps=2025.07.22=*_5 package):

• 01_lammps_grace_with_lammpsparser.ipynb - via lammpsparser (file-based, pyiron-style interface).
• 02_lammps_grace_with_pylammpsmpi.ipynb - via pylammpsmpi (interactive mpi4py-driven LAMMPS library).

Click the Binder badge above to run them in the browser, no local install required. To run locally instead:

conda env create -f environment.yml
conda activate lammps-grace-example
jupyter lab

environment.yml fully pins every dependency; .github/workflows/test-notebooks.yml runs both notebooks with papermill on every push/PR and weekly, so upstream releases that break the example are caught quickly.