JACOB: An enterprise framework for computational chemistry |
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Authors: | Mark P. Waller Thomas Dresselhaus Jack Yang |
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Affiliation: | Theoretical Chemistry, Organic Chemistry Institute, Westf?lische Wilhelms Universit?t Münster, , Münster, 48149 Germany |
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Abstract: | 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. |
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Keywords: | computational chemistry batch enterprise framework workflow |
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