JACOB: an enterprise framework for computational chemistry
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Updated: May 12, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Mark P Waller1, Thomas Dresselhaus, Jack Yang
1Theoretical Chemistry, Organic Chemistry Institute, Westfälische Wilhelms Universität Münster, Correnstrasse 40, Münster 48149, Germany. m.waller@uni-muenster.de
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.
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