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The CECAM electronic structure library and the modular software development paradigm.

Micael J T Oliveira1, Nick Papior2, Yann Pouillon3

  • 1Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany.

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|July 17, 2020
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Summary
This summary is machine-generated.

The Electronic Structure Library (ESL) promotes modularization in scientific software, moving away from monolithic code. This shift aims to improve coding efficiency and accelerate the evolution of electronic structure calculation tools.

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Area of Science:

  • Computational Physics and Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • First-principles electronic structure calculations are crucial across many scientific disciplines.
  • Traditional monolithic software packages, while successful, face challenges due to increasing complexity and hardware evolution.
  • Code replication and re-engineering efforts for new architectures are significant burdens.

Purpose of the Study:

  • To introduce a paradigm shift from monolithic to modular software design in electronic structure calculations.
  • To establish the Electronic Structure Library (ESL) as a collection of open-source, reusable libraries.
  • To separate complex computer science challenges from computational science research.

Main Methods:

  • Development of the Electronic Structure Library (ESL) by CECAM, extracting common functionalities into modular libraries.
  • Focus on creating highly parallelizable and hardware-adaptive libraries.
  • Community-driven initiative involving contributions from existing codes and developers.

Main Results:

  • The ESL provides a modular framework for electronic structure codes, promoting code reuse and reducing replication.
  • Libraries within ESL are designed for high performance and adaptability to new computer architectures.
  • The modular approach is expected to enhance coding efficiency and lower entry barriers for new developers.

Conclusions:

  • The ESL represents a significant step towards a more dynamic and efficient software ecosystem for electronic structure calculations.
  • While introducing new compilation challenges, the modular paradigm offers substantial long-term benefits for the scientific community.
  • The ESL is an open, evolving community initiative with ongoing development and contributions.