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

Area of Science:

• Computational Chemistry
• Scientific Computing
• Software Engineering in Science

Background:

• Science traditionally relies on theory and experiment.
• Computation has emerged as a third, equally important cornerstone of scientific inquiry.
• Computational methods are crucial for comparing complex theories with experiments and guiding research directions.

Purpose of the Study:

• To discuss current software challenges in computational chemistry.
• To highlight the impact of rapidly evolving algorithms, programming models, and hardware.
• To propose reusable open source libraries as a solution to these challenges.

Main Methods:

• Discussion of present-day software challenges in computational chemistry.
• Analysis of the interplay between algorithms, programming models, and hardware advancements.
• Argument for the adoption of reusable open source libraries.

Main Results:

• Computational chemistry faces significant software challenges due to rapid technological advancements.
• Reusable open source libraries are identified as a key solution.
• These libraries offer benefits such as being a public good, enhancing reproducibility, and accelerating method development.

Conclusions:

• Addressing software challenges in computational chemistry is vital for scientific progress.
• Open source libraries can significantly improve the efficiency, reproducibility, and accessibility of computational methods.
• Investment in reusable software infrastructure is essential for the future of computational science.