title: JACOB: an enterprise framework for computational chemistry.
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.
authors.affiliation: Theoretical Chemistry, Organic Chemistry Institute, Westfälische Wilhelms Universität Münster, Correnstrasse 40, Münster 48149, Germany. m.waller@uni-muenster.de
authors.forename: Mark P
authors.initials: MP
authors.lastname: Waller
authors.forename: Thomas
authors.initials: T
authors.lastname: Dresselhaus
authors.forename: Jack
authors.initials: J
authors.lastname: Yang
mesh_terms: D002621:Chemistry / Q000379:methods*; D003198:Computer Simulation; D012984:Software
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