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JACOB: An enterprise framework for computational chemistry
Article first published online: 3 APR 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 16, pages 1420–1428, 15 June 2013
How to Cite
How to cite this article: J. Comput. Chem. 2013, 34, 1420–1428. DOI: 10.1002/jcc.23272, , ,
- Issue published online: 9 MAY 2013
- Article first published online: 3 APR 2013
- Manuscript Accepted: 18 FEB 2013
- Manuscript Revised: 15 FEB 2013
- Manuscript Received: 2 JAN 2013
- Deutsche Forschungsgemeinschaft. Grant Number: SFB858
- computational chemistry;
Here, we present just a collection of beans (JACOB): an integrated batch-based framework designed for the rapid development of computational chemistry applications. The framework expedites developer productivity by handling the generic infrastructure tier, and can be easily extended by user-specific scientific code. Paradigms from enterprise software engineering were rigorously applied to create a scalable, testable, secure, and robust framework. A centralized web application is used to configure and control the operation of the framework. The application-programming interface provides a set of generic tools for processing large-scale noninteractive jobs (e.g., systematic studies), or for coordinating systems integration (e.g., complex workflows). The code for the JACOB framework is open sourced and is available at: www.wallerlab.org/jacob. © 2013 Wiley Periodicals, Inc.