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Journal Articles Journal of Computational Chemistry Year : 2011

PyADF -- A scripting framework for multiscale quantum chemistry


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.

Dates and versions

hal-00820863 , version 1 (06-05-2013)



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