软件编写科学家的实用软件工程
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
概括
本教程介绍了软件工程技术,如版本控制和测试,以改进科学软件. 这些实践提高了可复制性,可维护性和研究工具中的协作.
科学领域:
- 科学计算是科学计算.
- 计算化学是一种计算化学.
- 化学物理 化学物理
背景情况:
- 软件是科学研究中不可或缺的组成部分,用于建模和数据分析.
- 长期和复杂的科学软件项目在可维护性和可重复性方面面临挑战.
研究的目的:
- 为科学家介绍实用的软件工程技术.
- 解决科学软件的复杂性,可维护性和可重复性方面的挑战.
- 促进可持续,透明和协作性的科学软件开发.
主要方法:
- 介绍软件工程技术:版本控制,测试,文档,持续集成和包装.
- 从软件进化中汲取原则.
- 针对没有正式软件工程培训的科学家进行定制讨论.
- 来自化学物理社区的例子.
主要成果:
- 展示软件工程原理如何为科学项目和社区带来好处.
- 关于大型语言模型在科学软件开发中的作用的反思.
- 介绍易于接触的,广泛采用的实践.
结论:
- 采用软件工程实践导致更强大和可持续的科学软件.
- 有效的软件工程提高了研究工具的透明度和协作潜力.
- 持续的学习和适应,包括利用人工智能,是未来科学软件开发的关键.
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