YetAnotherSimulationSuite.jl: An Atomic Simulation Suite in Julia

The Journal of Open Source Software, vol. 10, pp. 9480

Abstract

YetAnotherSimulationSuite.jl (YASS) is software for atomic simulations in Julia.YASS aims to be highly performant, memory efficient, flexible, and extensible.YASS was developed with a focus on making it incredibly easy to add or customize anything within the package, making niche research methods more accessible to the average user.YASS features a wide variety of capabilities useful for molecular simulations including: reading and writing over 20 different file types, basic manipulation of atomic structures, geometry and cell optimization, harmonic frequency calculation, calculation of velocity autocorrelation, molecular dynamics simulation, evaluation of radial and angular distribution functions.

Authors 1

1. Brian C. Ferrari corresponding Aachen

   Leiden University

   Affiliation as printed

   Leiden Institute of Chemistry, Leiden University, Leiden 2300 RA, The Netherlands