PyADF -- A scripting framework for multiscale ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
PyADF -- A scripting framework for multiscale quantum chemistry
Auteur(s) :
Jacob, Christoph [Auteur correspondant]
Karlsruhe Institute of Technology [KIT]
Beyhan, S. Maya [Auteur]
Bulo, Rosa [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Götz, Andreas [Auteur]
University of California [San Diego] [UC San Diego]
Kiewisch, Karin [Auteur]
Sikkema, Jetze [Auteur]
Visscher, Lucas [Auteur]
Karlsruhe Institute of Technology [KIT]
Beyhan, S. Maya [Auteur]
Bulo, Rosa [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Götz, Andreas [Auteur]
University of California [San Diego] [UC San Diego]
Kiewisch, Karin [Auteur]
Sikkema, Jetze [Auteur]
Visscher, Lucas [Auteur]
Titre de la revue :
Journal of Computational Chemistry
Pagination :
2328
Éditeur :
Wiley
Date de publication :
2011
ISSN :
0192-8651
Mot(s)-clé(s) en anglais :
multiscale
scripting
workflow
embedding
scripting
workflow
embedding
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which ...
Lire la suite >Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PyAdf, a scripting framework for quantum chemistry. PyAdf handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PyAdf and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications.Lire moins >
Lire la suite >Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed PyAdf, a scripting framework for quantum chemistry. PyAdf handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object-oriented implementation in the Python programming language. We give an overview of the capabilities of PyAdf and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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