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The CECAM Electronic Structure Library and the modular software development paradigm

Authors: M.J.T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V.W. Yu

Ref.: J. Chem. Phys. (AIP Scilight) 153, 024117 (2020)

Abstract: First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may be, the code is built independently from others, from the compiler up, with the exception of linear-algebra and message-passing libraries. This model has been quite successful for decades. The rapid progress in methodology, however, has resulted in an ever increasing complexity of those programs, which implies a growing amount of replication in coding and in the recurrent re-engineering needed to adapt to evolving hardware architecture. The Electronic Structure Library (esl) was initiated by CECAM (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 programs and redesign them as free, open-source libraries. They include heavy-duty ones with a high degree of parallelisation, and potential for 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 scientists when implementing new ideas. It is a community effort, undertaken by developers of various successful codes, now facing the challenges arising in the new model. This modular paradigm will improve overall coding efficiency and enable specialists (computer scientists or computational scientists) to use their skills more effectively. It will lead to a more sustainable and dynamic evolution of software as well as lower barriers to entry for new developers.

Citations: 13 (Google scholar)

DOI: 10.1063/5.0012901

URL: arxiv.org



	doi = {10.1063/5.0012901},
	url = {https://doi.org/10.1063%2F5.0012901},
	year = 2020,
	month = {jul},
	publisher = {{AIP} Publishing},
	volume = {153},
	number = {2},
	pages = {024117},
	author = {Micael J. T. Oliveira and Nick Papior and Yann Pouillon and Volker Blum and Emilio Artacho and Damien Caliste and Fabiano Corsetti and Stefano de Gironcoli and Alin M. Elena and Alberto Garc{\'{\i}}a and V{\'{\i}}ctor M. Garc{\'{\i}}a-Su{\'{a}}rez and Luigi Genovese and William P. Huhn and Georg Huhs and Sebastian Kokott and Emine Kü{\c{c}}ükbenli and Ask H. Larsen and Alfio Lazzaro and Irina V. Lebedeva and Yingzhou Li and David L{\'{o}}pez-Dur{\'{a}}n and Pablo L{\'{o}}pez-Tarifa and Martin Lüders and Miguel A. L. Marques and Jan Minar and Stephan Mohr and Arash A. Mostofi and Alan O'Cais and Mike C. Payne and Thomas Ruh and Daniel G. A. Smith and Jos{\'{e}} M. Soler and David A. Strubbe and Nicolas Tancogne-Dejean and Dominic Tildesley and Marc Torrent and Victor Wen-zhe Yu},
	title = {The {CECAM} electronic structure library and the modular software development paradigm},
	journal = {The Journal of Chemical Physics}