Paper Citing VMD - Abstract
Jacob, Christoph R., Beyhan, S. Maya, Bulo, Rosa E., Gomes, Andre Severo Pereira, Goetz, Andreas W., Kiewisch, Karin, Sikkema, Jetze, Visscher, Lucas
Software News and Updates PyADF - A Scripting Framework for Multiscale Quantum Chemistry
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32:2328-2338, JUL 30 2011 2011
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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2328-2338, 2011
