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.

References

  1. Jan Janssen, & Sarath Menon. (2021, June 26). pyiron/pylammpsmpi: Open Source Release (Version pylammpsmpi-0.0.8). Zenodo. http://doi.org/10.5281/zenodo.5034217

  2. Janssen, Jan, Sudarsan Surendralal, Yury Lysogorskiy, Mira Todorova, Tilmann Hickel, Ralf Drautz, and Jörg Neugebauer. “Pyiron: An Integrated Development Environment for Computational Materials Science.” Computational Materials Science 163 (June 2019): 24–36. https://doi.org/10.1016/j.commatsci.2018.07.043.

Doctoral student

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