Digichem: computational chemistry for everyone†

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 researchers of all skill-levels but is particularly targeted towards novice users who otherwise may find the barrier to entry to computational chemistry unnecessarily high. To date, this program has been used to successfully run and analyse over 50 000 individual calculations, evidencing its usefulness and utility. The Digichem program is presently released under a free-to-use license, and components of the Digichem system are additionally available under an open-source license.