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Article dans une revue

PyADF -- A scripting framework for multiscale quantum chemistry

Abstract : 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.
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Contributeur : André Severo Pereira Gomes <>
Soumis le : lundi 6 mai 2013 - 18:05:51
Dernière modification le : jeudi 7 novembre 2019 - 15:40:03




Christoph Jacob, S. Maya Beyhan, Rosa Bulo, André Severo Pereira Gomes, Andreas Götz, et al.. PyADF -- A scripting framework for multiscale quantum chemistry. Journal of Computational Chemistry, Wiley, 2011, 32, pp.2328. ⟨10.1002/jcc.21810⟩. ⟨hal-00820863⟩



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