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Practical software engineering for software-writing scientists
1Departamento de Física de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, Madrid 28049, Spain.
The Journal of Chemical Physics
|November 4, 2025
Summary
This tutorial introduces software engineering techniques like version control and testing to improve scientific software. These practices enhance reproducibility, maintainability, and collaboration in research tools.
Area of Science:
- Scientific computing
- Computational chemistry
- Chemical physics
Background:
- Software is integral to scientific research for modeling and data analysis.
- Long-lived and complex scientific software projects face challenges in maintainability and reproducibility.
Purpose of the Study:
- To introduce practical software engineering techniques for scientists.
- To address challenges in complexity, maintainability, and reproducibility of scientific software.
- To promote sustainable, transparent, and collaborative scientific software development.
Main Methods:
- Introduction of software engineering techniques: version control, testing, documentation, continuous integration, and packaging.
- Drawing on principles from software evolution.
- Tailored discussion for scientists without formal software engineering training.
- Examples from the chemical physics community.
Main Results:
- Demonstration of how software engineering principles benefit scientific projects and communities.
- Reflection on the role of large language models in scientific software development.
- Presentation of approachable, widely adopted practices.
Conclusions:
- Adoption of software engineering practices leads to more robust and sustainable scientific software.
- Effective software engineering enhances the transparency and collaborative potential of research tools.
- Continuous learning and adaptation, including leveraging AI, are key for future scientific software development.
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