Abstract:We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of calculation data, storage and retrieval of calculation results to a database, and automated handling of multi-step jobs. The program is designed to reduce the tedium and likelihood of human error for res… Show more
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