Minisymposium Presentation

​With its ease of use combined with high performance, the Julia programming language is increasingly “closing the gap” between developers and users of scientific software. In this talk, I will briefly introduce the Julia language and motivate its use in computational science generally and atomistic modeling in particular. One of the key selling points of Julia is its potential for seamless interoperability across packages. While much of this comes “for free” from aspects of the language structure and type system, in a landscape with as many parameters, assumptions, and approximations as atomistic simulation, there still must be community effort to build consensus around a shared set of functions and formats for exchanging things like system geometry, energies, or forces. In recent years, the JuliaMolSim community has been working to develop a set of interfaces to serve this purpose. In this talk, I will give an overview of the history and current state of these efforts, starting with the AtomsBase interface and moving into more recent endeavors including AtomsCalculators and GeometryOptimization, and showcase a few examples where these interfaces have already seen success, as well as discuss plans for the future of these packages and the community more broadly.