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Abstract
Quantum chemistry has made tremendous strides in recent years, and modern methods now enable accurate predictions of the properties of a wide range of chemical systems. However, what now limits the use of quantum chemistry in many cutting-edge chemical applications is the sheer number of computations required to provide predictions ahead of experiment. One potential solution to this growing problem is the automation of routine tasks or even entire quantum chemistry workflows. Toward this end, we describe the development of robust command line and graphical tools to manipulate molecular structures, submit and monitor jobs, and automate quantum chemistry workflows. First, we describe QChASM, our suite of free, open-source tools for quantum chemistry automation and structure manipulation. Central to QChASM is AaronTools, a Python package for building and manipulating complex molecular structures and performing routine computational tasks. Next, we describe AaronJr, which is a new workflow manager for QChASM that provides a simple yet flexible command line interface to build and execute quantum chemistry workflows across many popular quantum chemistry packages. Finally, we show example applications that can be automated using AaronJr in order to showcase both the ease with which new workflows can be described and the power of AaronJr to automate a wide range of quantum chemistry applications. The ultimate hope is that by automating the mundane tasks that currently dominate day-to-day life of the computational chemist (building molecular structures, creating input files, submitting and monitoring jobs, checking and parsing output files, and analyzing results), QChASM will allow computational chemists to instead focus on the chemistry, not the computations.