A call to arms: making the case for more reusable libraries

TL;DR

This paper advocates for increased use of reusable open source libraries in computational chemistry to address current software challenges, improve reproducibility, and accelerate scientific progress.

Contribution

It highlights the importance of reusable libraries as a solution to software challenges in computational chemistry, emphasizing their role in reproducibility and development.

Findings

Reusable libraries can solve many software challenges in computational chemistry.

Open source libraries enhance reproducibility of scientific results.

Reusable libraries accelerate development of advanced computational methods.

Abstract

The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of computational algorithms, computation has risen as the third cornerstone of science, joining theory and experiment on an equal footing. Computation has become an essential part of modern science, amending experiment by enabling accurate comparison of complicated theories to sophisticated experiments, as well as guiding by triage both the design and targets of experiments and the development of novel theories and computational methods. Like experiment, computation relies on continued investment in infrastructure: it requires both hardware (the physical computer on which the calculation is run) as well as software (the source code of the programs that performs the wanted simulations). In this Perspective, I discuss present-day challenges on the software side in computational chemistry, which arise from the fast-paced development of algorithms, programming models, as well as hardware. I argue that many of these challenges could be solved with reusable open source libraries, which are a public good, enhance the reproducibility of science, and accelerate the development and availability of state-of-the-art methods and improved software.