This report describes the M24 releases of the MAX flagship codes and focuses mostly on their reorganisation as well as on the libraries extracted, developed, adopted within them. The current structure of the codes and of the SIRIUS platform is described, together with other general software improvements, in code-specific subsections. These subsections also provide a quantification, when applicable, of the work done so far in terms of new libraries and submodules. A full update on the status of the development of MAX libraries was already given in the D1.3 deliverable at month 18. Most of the libraries have by then already reached beta or production stages and most of the further performed activity consists in testing and re-usage. The update on libraries status will thus mention only those cases for which important changes in the structure and interfaces of the APIs have occurred in the last six months. Many of the actions reported in this document are directly related and provide input to performance portability (WP2) and algorithmic improvement (WP3) activities. Results reached on these sides are only reported in D2.2 and D3.3 documents, that have been prepared together with the present one by the same code developers.

D1.4 Second release of MAX software: Report on first common APIs, data structures and domain-specific libraries

Stefano Baroni;Pietro Delugas;Stefano de Gironcoli;Andrea Marini;Davide Sangalli;Daniele Varsano;Fabrizio Ferrari Ruffino;Andrea Ferretti;Paolo Giannozzi;Ivan Marri;Nicola Spallanzani;
2020

Abstract

This report describes the M24 releases of the MAX flagship codes and focuses mostly on their reorganisation as well as on the libraries extracted, developed, adopted within them. The current structure of the codes and of the SIRIUS platform is described, together with other general software improvements, in code-specific subsections. These subsections also provide a quantification, when applicable, of the work done so far in terms of new libraries and submodules. A full update on the status of the development of MAX libraries was already given in the D1.3 deliverable at month 18. Most of the libraries have by then already reached beta or production stages and most of the further performed activity consists in testing and re-usage. The update on libraries status will thus mention only those cases for which important changes in the structure and interfaces of the APIs have occurred in the last six months. Many of the actions reported in this document are directly related and provide input to performance portability (WP2) and algorithmic improvement (WP3) activities. Results reached on these sides are only reported in D2.2 and D3.3 documents, that have been prepared together with the present one by the same code developers.
2020
Istituto Nanoscienze - NANO
Istituto di Struttura della Materia - ISM - Sede Secondaria Montelibretti
Istituto Officina dei Materiali - IOM -
Rapporto intermedio di progetto
MaX
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/485425
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