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DTSTART;TZID=Europe/Stockholm:20230627T170000
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UID:submissions.pasc-conference.org_PASC23_sess128_msa129@linklings.com
SUMMARY:How Modularity Can Help in Code Porting: The MaX Experience
DESCRIPTION:Minisymposium\n\nLaura Bellentani (CINECA)\n\nThe advent of se
 veral hardware to accelerate scientific applications strongly impacted sof
 tware communities in the last years. The increasing complexity of computer
  architectures encouraged code modernization in order to leverage the avai
 lable HPC technologies. In this task, a major role was played by the Europ
 ean Centers of Excellence, and among them the MaX project for Materials de
 sign at the Exascale. During its three phases, MaX brought together comput
 ational scientists and core scientific communities, to design the moderniz
 ation and evolution of selected softwares that are open-source, complement
 ary, and distributed worldwide. Among these, we present the experience of 
 QuantumESPRESSO, YAMBO and SIESTA. We discuss how the need to support mate
 rial-science workloads on most recent HPC systems suggested to evolve MaX 
 codes towards a modularized approach, driven by the principle of “separati
 on of concerns”. This approach divides the high-level layer of property ca
 lculators and quantum engines, implemented mainly by the scientists, from 
 the lower-level libraries, keeping into account the diversity of computing
  devices. In this talk, we show how "separation of concerns" fosters code 
 portability and maintainability, together with enabling interoperability f
 or scientific workflows on pre- and exascale machines.\n\nDomain: Chemistr
 y and Materials\n\nSession Chair: Fabio Affinito (CINECA)
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