Published June 25, 2020 | Version 6 June 2020, accepted by J. Chem. Phys., prior to proofs
Preprint Open

The CECAM Electronic Structure Library and the modular software development paradigm

Creators

  • 1. Max Planck Institute for the Structure and Dynamics of Matter, D-22761 Hamburg, Germany
  • 2. DTU Computing Center, Technical University of Denmark, 2800 Kgs. Lyngby, Denmark
  • 3. Simune Atomistics, 20018 San Sebastián, Spain
  • 4. Department of Chemistry, Duke University, Durham, NC 27708, USA
  • 5. CIC Nanogune BRTA and DIPC, 20018 San Sebastian, Spain
  • 6. Department of Physics, IRIG, Univ. Grenoble Alpes and CEA, F-38000 Grenoble, France
  • 7. Synopsys Denmark, 2100 Copenhagen, Denmark
  • 8. Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, ItalyStefano
  • 9. Scientific Computing Department, Daresbury Laboratory, Warrington WA4 4AD, United KingdomAlin M.
  • 10. Institut de Ciència de Materials de Barcelona (ICMAB-CSIC), Bellaterra E-08193, SpainAlberto
  • 11. Departamento de Física, Universidad de Oviedo & CINN, 33007 Oviedo, SpainVictor M.
  • 12. Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA
  • 13. Barcelona Supercomputing Center (BSC), 08034 Barcelona, Spain
  • 14. Fritz Haber Institut, 14195 Berlin, Germany
  • 15. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA
  • 16. Simune Atomistics, 20018 San Sebasti ́an, Spain
  • 17. Department of Chemistry, University of Zürich, CH-8057 Zürich, Switzerland
  • 18. CIC Nanogune BRTA, 20018 San Sebastián, Spain
  • 19. Department of Mathematics, Duke University, Durham, North Carolina 27708-0320, USA
  • 20. Centro de Fisica de Materiales, Centro Mixto CSIC-UPV/EHU, 20018 San Sebastian, Spain
  • 21. Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany
  • 22. New Technologies Research Centre, University of West Bohemia, 301 00 Plzen, Czech Republic
  • 23. Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, United Kingdom
  • 24. Institute for Advanced Simulation (IAS), Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany
  • 25. Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
  • 26. Institute of Materials Chemistry, TU Wien, 1060 Vienna, Austria
  • 27. Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA
  • 28. Departamento e Instituto de Física de la Materia Condensada (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain
  • 29. Department of Physics, University of California, Merced, CA 95343, USA
  • 30. School of Chemistry, University of Southampton, Southampton SO17 1BJ, United Kingdom
  • 31. Université Paris-Saclay, CEA, Laboratoire Matière en Conditions Extrêmes, 91680 Bruyères-le-Châtel, France

Description

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, essentially from the compiler up, possibly with the exception of linear-algebra and message-passing libraries. This model has endured and been quite successful for decades. The successful evolution of the electronic structure methodology itself, however, has resulted in an increasing complexity and an ever longer list of features expected within all software packages, which implies a growing amount of replication between different packages, not only in the initial coding but, more importantly, every time a code needs to be re-engineered to adapt to the evolution of computer hardware architecture. The Electronic Structure Library (ESL) was initiated by CECAM (the European Centre for Atomic and Molecular Calculations) to catalyze a paradigm shift away from the monolithic model and promote modularization, with the ambition to extract common tasks from electronic structure codes and redesign them as open-source libraries available to everybody. Such libraries include, e.g., “heavy-duty” ones that have the potential for a high degree of parallelisation and adaptation to novel hardware within them, thereby separating the sophisticated computer science aspects of performance optimization and re- engineering from the computational science done by, e.g., physicists and chemists when implementing new ideas. We envisage that this modular paradigm will improve overall coding efficiency and enable specialists (whether they be computer scientists or computational scientists) to use their skills more effectively, and will lead to a more dynamic evolution of software in the community as well as lower barriers to entry for new developers. The model comes with new challenges, though. The building and compilation of a code based on many interdependent libraries (and their versions) is a much more complex task than that of a code delivered in a single self-contained package. Here we describe the state of the ESL, the different libraries it now contains, the short- and mid-term plans for further libraries, and the way the new challenges are faced. The ESL is a community initiative into which several pre-existing codes and their developers have contributed with their software and efforts, from which several codes are already benefiting, and which remains open to the community.

Notes

In addition to the OpenAIRE supported grants listed, the work reported was also funded by: NSF-USA Award 1547580 (MolSSI); Deutsche Forschungsgemeinschaft, Award MA-6786/1; European Cooperation in Science and Technology, Action MP1306; Thomas Young Centre, Award TYC-101; Ministerio de Economía, Industria y Competitividad, Gobierno de España, Contracts FIS2015-64886-C5 and RTC-2016-5681-7; Ministerio de Ciencia, Innovación y Universidades, Contract PGC2018-096955-B-C42; European Regional Development Fund, Award CZ.02.1.01/0.0/0.0/15-003/0000358.

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Additional details

Funding

Beyond Classical Molecular Dynamics: Developing DL_POLY EP/P022308/1
UK Research and Innovation
MaX – MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design 824143
European Commission
CCP5: The Computer Simulation of Condensed Phases EP/M022617/1
UK Research and Innovation
CCP on Computational Magnetism EP/M022668/1
UK Research and Innovation
Cambridge Theory of Condensed Matter Group -Critical Mass Grant EP/P034616/1
UK Research and Innovation
Collaborative Research: SI2-SSI: ELSI-Infrastructure for Scalable Electronic Structure Theory 1450280
U.S. National Science Foundation
E-CAM – An e-infrastructure for software, training and consultancy in simulation and modelling 676531
European Commission