MDSuite: A post-processing engine for particle simulations.

Particle-based simulations are experiencing a rapid growth wherein system sizes in the hundreds of thousands or even millions are becoming commonplace. With this growth in system size comes the additional challenge of post-processing the simulation data.

In this talk, we introduce the Python package MDSuite. MDSuite is designed for the post-processing of particle-based simulation in an efficient manner and on modern hardware. Built on top of TensorFlow, MDSuite calculators are fully parallelised, gpu-enabled, and, due to the use of modern data pipe-lining methods, completely memory safe. Furthermore, the use of HDF5 and SQL database structures enables effective tracking of calcualtion parameters as well as a compressed trajectory storage medium. We present MDSuite as a standalone package for the storage, analysis, and comparison of large-scale simulation studies.