Sarkas: A Fast Pure-Python Molecular Dynamics Suite for Plasma Physics

TL;DR

Sarkas is an open-source, high-performance pure-Python molecular dynamics suite tailored for plasma physics, combining ease of use with speed and versatile analysis tools.

Contribution

It introduces Sarkas, a novel Python-based MD suite that achieves compiled-language speeds and offers extensive plasma-specific features and flexible customization options.

Findings

Achieves execution speeds comparable to compiled languages using Numba.

Provides comprehensive tools for plasma simulation analysis.

Supports various force laws and quantum potentials for plasma modeling.

Abstract

We present an open-source, performant, pure-python molecular dynamics (MD) suite for non-ideal plasmas. The code, Sarkas, aims to accelerate the research process by providing an MD code but also pre- and post-processing tools. Sarkas offers the ease of use of Python while employing the Numba library to obtain execution speeds comparable to that of compiled languages. The available tools in Sarkas include graphical displays of the equilibration process through a Jupyter interface and the ability to compute quantities such as, radial distribution functions, autocorrelation functions and Green-Kubo relations. Many force laws used to simulate plasmas are included in Sarkas, namely, pure Coulomb, Yukawa, and Moli\`ere pair-potentials. Sarkas also contains quantum statistical potentials and fast Ewald methods are included where necessary. An object-oriented approach allows for easy modification of Sarkas, such as adding new time integrators, boundary conditions and force laws.