Author:
Story S. M.,Vila F. D.,Kas J. J.,Raniga K. B.,Pemmaraju C. D.,Rehr J. J.
Abstract
Corvus, a Python-based package designed for managing workflows of physical simulations that utilize multiple scientific software packages, is presented. Corvus can be run as an executable script with an input file and automatically generated or custom workflows, or interactively, in order to build custom workflows with a set of Corvus-specific tools. Several prototypical examples are presented that link density functional, vibrational and X-ray spectroscopy software packages and are of interest to the synchrotron community. These examples highlight the simplification of complex spectroscopy calculations that were previously limited to expert users, and demonstrate the flexibility of the Corvus infrastructure to tackle more general problems in other research areas.
Funder
Theory Institute for Materials and Energies Science (TIMES) at SLAC
US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering
Publisher
International Union of Crystallography (IUCr)
Subject
Instrumentation,Nuclear and High Energy Physics,Radiation
Reference38 articles.
1. Local vibrational properties of GaAs studied by extended X-ray absorption fine structure
2. The Design of Discovery Net: Towards Open Grid Services for Knowledge Discovery
3. Altintas, I., Berkley, C., Jaeger, E., Jones, M., Ludascher, B. & Mock, S. (2004). Proceedings of the 16th International Conference on Scientific and Statistical Database Management (SSDBM2004), 21-23 June 2004, Santorini, Greece, pp. 423-424.
4. Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
5. Progress in Time-Dependent Density-Functional Theory
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献