pylammpsmpi is a python module which enables using the atomistic simulation code LAMMPS from jupyter notebooks in a parallel environment. pylammpsmpi can also be deployed on queueing system as it integrates with dask-distributed and dask-jobqueue.
- fast and efficient MD simulations using lammps in parallel.
- calculations are run interactively from jupyter notebooks.
- can be used with queueing systems like SLURM, SGE, PBS etc.