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dc.contributor.authorOliveira, Micael J.T.
dc.contributor.authorPapior, Nick Rübner
dc.contributor.authorPouillon, Yann
dc.contributor.authorBlum, Volker W.
dc.contributor.authorArtacho, Emilio
dc.contributor.authorCaliste, Damien
dc.contributor.authorCorsetti, Fabiano
dc.contributor.authorDe Gironcoli, Stefano
dc.contributor.authorElena, Alin Marin
dc.contributor.authorGarcía, Alberto
dc.contributor.authorGarcía-Suárez, Victor M.
dc.contributor.authorGenovese, Luigi
dc.contributor.authorHuhn, William Paul
dc.contributor.authorHuhs, Georg
dc.contributor.authorKokott, Sebastian
dc.contributor.authorKüçükbenli, Emine
dc.contributor.authorLarsen, Ask Hjorth
dc.contributor.authorLazzaro, Alfio
dc.contributor.authorLebedeva, Irina V.
dc.contributor.authorLi, Yingzhou
dc.contributor.authorLópez-Durán, David
dc.contributor.authorLópez-Tarifa, Pablo
dc.contributor.authorLüders, Martin
dc.contributor.authorMarques, Miguel Alexandre Lopes
dc.contributor.authorMinár, Jan
dc.contributor.authorMohr, Stephan
dc.contributor.authorMostofi, Arash A.
dc.contributor.authorO'Cais, Alan
dc.contributor.authorMike Christopher Payne, Michael
dc.contributor.authorRuh, Thomas
dc.contributor.authorSmith, Daniel G.A.
dc.contributor.authorSoler, Jose M.
dc.contributor.authorStrubbe, David A.
dc.contributor.authorTancogne-Dejean, Nicolas
dc.contributor.authorTildesley, Dominic J.
dc.contributor.authorTorrent, Marc
dc.contributor.authorYu, Victor Wen Zhe
dc.date.accessioned2020-08-31T10:00:27Z-
dc.date.available2020-08-31T10:00:27Z-
dc.date.issued2020
dc.identifier.citationOLIVEIRA, M. J.., PAPIOR, N. R., POUILLON, Y., BLUM, V. W., ARTACHO, E., CALISTE, D., CORSETTI, F., DE GIRONCOLI, S., ELENA, A. M., GARCÍA, A., GARCÍA-SUÁREZ, V. M., GENOVESE, L., HUHN, W. P., HUHS, G., KOKOTT, S., KÜÇÜKBENLI, E., LARSEN, A. H., LAZZARO, A., LEBEDEVA, I. V., LI, Y., LÓPEZ-DURÁN, D., LÓPEZ-TARIFA, P., LÜDERS, M., MARQUES, M. A. L., MINÁR, J., MOHR, S., MOSTOFI, A. A., O'CAIS, A., MIKE CHRISTOPHER PAYNE, M., RUH, T., SMITH, D. G., SOLER, J. M., STRUBBE, D. A., TANCOGNE-DEJEAN, N., TILDESLEY, D. J., TORRENT, M., YU, V. W. Z. The CECAM electronic structure library and the modular software development paradigm. Journal of Chemical Physics, 2020, roč. 153, č. 2, s. [1-23]. ISSN 0021-9606.en
dc.identifier.issn0021-9606
dc.identifier.uri2-s2.0-85088157982
dc.identifier.urihttp://hdl.handle.net/11025/39584
dc.format24 s.cs
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.ispartofseriesJournal Of Chemical Physicsen
dc.rightsPlný text není přístupný.cs
dc.rights© American Institute of Physicsen
dc.titleThe CECAM electronic structure library and the modular software development paradigmen
dc.typečlánekcs
dc.typearticleen
dc.rights.accessclosedAccessen
dc.type.versionpublishedVersionen
dc.description.abstract-translatedFirst-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 "heavy-duty" ones that have the potential for a high degree of parallelization 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.en
dc.subject.translateddensity-functional theoryen
dc.subject.translatedlong-range interactionsen
dc.subject.translatedAB-INITIOen
dc.subject.translatedplane-waveen
dc.subject.translatedimplementationen
dc.subject.translatedexchangeen
dc.subject.translatedpackageen
dc.subject.translatedtoolen
dc.identifier.doi10.1063/5.0012901
dc.type.statusPeer-revieweden
dc.identifier.document-number552783000001
dc.identifier.obd43930028
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
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