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DTSTART;TZID=Europe/Stockholm:20240604T160000
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UID:submissions.pasc-conference.org_PASC24_sess109_msa145@linklings.com
SUMMARY:Overview of Julia Ecosystems for Atomistic Modelling: AtomsBase In
 terfaces and JuliaMolSim
DESCRIPTION:Minisymposium\n\nRachel Kurchin (Carnegie Mellon University)\n
 \n​With its ease of use combined with high performance, the Julia programm
 ing language is increasingly “closing the gap” between developers and user
 s of scientific software. In this talk, I will briefly introduce the Julia
  language and motivate its use in computational science generally and atom
 istic modeling in particular. One of the key selling points of Julia is it
 s potential for seamless interoperability across packages. While much of t
 his comes “for free” from aspects of the language structure and type syste
 m, in a landscape with as many parameters, assumptions, and approximations
  as atomistic simulation, there still must be community effort to build co
 nsensus around a shared set of functions and formats for exchanging things
  like system geometry, energies, or forces. In recent years, the JuliaMolS
 im 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 GeometryOptimiza
 tion, and showcase a few examples where these interfaces have already seen
  success, as well as discuss plans for the future of these packages and th
 e community more broadly.\n\nDomain: Chemistry and Materials, Computationa
 l Methods and Applied Mathematics\n\nSession Chair: Michael Herbst (EPFL)
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