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

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.

arXiv comment15 pages, 1 figure. Fixed erroneous reference

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• Shifting sands of hardware and software in exascale quantum mechanical simulations
• The Enduring Relevance of Semiempirical Quantum Mechanics
• Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
• Datatractor: Metadata, automation, and registries for extractor interoperability in the chemical and materials sciences
• Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
• A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
• The Software Landscape for the Density Matrix Renormalization Group
• libwignernj: a reusable C/C++/Fortran/Python library for exact Wigner symbols and related coefficients
• SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
• QMCkl: A Kernel Library for Quantum Monte Carlo Applications