pylammpsmpi

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.

Highlights

  • 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.
Doctoral student

Doctoral student at Ruhr Universit├Ąt Bochum and an aspiring scientific programmer with an interest in Python and C++.