The CECAM electronic structure library and the modular software development paradigm

• Published in: The Journal of chemical physics Vol. 153; no. 2; pp. 024117 - 24139
• Main Authors: Oliveira, Micael J. T., Papior, Nick, Pouillon, Yann, Blum, Volker, Artacho, Emilio, Caliste, Damien, Corsetti, Fabiano, de Gironcoli, Stefano, Elena, Alin M., García, Alberto, García-Suárez, Víctor M., Genovese, Luigi, Huhn, William P., Huhs, Georg, Kokott, Sebastian, Küçükbenli, Emine, Larsen, Ask H., Lazzaro, Alfio, Lebedeva, Irina V., Li, Yingzhou, López-Durán, David, López-Tarifa, Pablo, Lüders, Martin, Marques, Miguel A. L., Minar, Jan, Mohr, Stephan, Mostofi, Arash A., O’Cais, Alan, Payne, Mike C., Ruh, Thomas, Smith, Daniel G. A., Soler, José M., Strubbe, David A., Tancogne-Dejean, Nicolas, Tildesley, Dominic, Torrent, Marc, Yu, Victor Wen-zhe
• Format: Journal Article
• Language: English
• Published: Melville American Institute of Physics 14.07.2020
• Subjects: Building codes; Chemists; Codes; Coding; Complexity; Computer peripherals; Electronic structure; Evolution; First principles; Hardware; Libraries; Message passing; Modular structures; Modularization; Optimization; Parallel processing; Physicists; Physics; Redesign; Reengineering; Scientists; Software development; Software packages; Source code

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., reg...