Jacob Christoph R, Beyhan S Maya, Bulo Rosa E, Gomes André Severo Pereira, Götz Andreas W, Kiewisch Karin, Sikkema Jetze, Visscher Lucas
Center for Functional Nanostructures, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1a, 76131 Karlsruhe, Germany.
J Comput Chem. 2011 Jul 30;32(10):2328-38. doi: 10.1002/jcc.21810. Epub 2011 May 3.
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.
量子化学的应用已从单个或少数几个计算发展到更复杂的工作流程，其中要执行一系列相互关联的计算任务。特别是多尺度模拟，它结合了不同的精度级别，通常需要大量相互依赖的单独计算。因此，需要使此类工作流程自动化。为此，我们开发了PYADF，这是一个用于量子化学的脚本框架。PYADF处理量子化学典型工作流程中所需的所有步骤，并且由于其在Python编程语言中的面向对象实现而易于扩展。我们概述了PYADF的功能，并通过一些来自近期应用的示例来说明其在量子化学多尺度模拟中的实用性。
