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PluginPlay: Enabling exascale scientific software one module at a time.

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Achieving exascale performance requires significant software optimization. PluginPlay offers a sustainable, modular framework to aid scientific software development for exascale computing, reducing development burdens.

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Area of Science:

  • Computational chemistry
  • High-performance computing
  • Software engineering for scientific applications

Background:

  • Exascale computing presents significant challenges for scientific software, often necessitating extensive rewrites.
  • Scaling to exascale demands more planning and optimization than petascale, requiring substantial resources and time.
  • Sustainable computational science necessitates modular software, but leveraging it effectively remains challenging.

Purpose of the Study:

  • Introduce PluginPlay, an inversion-of-control framework.
  • Facilitate the development, maintenance, and sustainability of modular scientific software packages.
  • Focus on design aspects influencing the performance of scientific software.

Main Methods:

  • Development of an inversion-of-control framework named PluginPlay.
  • Focus on design principles for modularity and performance.
  • Application within the NWChemEx package as a case study.

Main Results:

  • PluginPlay provides a sustainable approach to modular software development.
  • The framework's design directly impacts the performance of the resulting scientific package.
  • Demonstrates a method for managing complexity in exascale software.

Conclusions:

  • PluginPlay is a generally applicable tool for computational science packages aiming for exascale.
  • The framework supports sustainable development and maintenance of modular scientific software.
  • Facilitates the transition of computational science packages to exascale computing environments.