用于计算分子科学的 Cookiecutter:最佳实践就绪的 Python 项目生成器

IF 2.9 3区 教育学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Levi N. Naden*, Jessica Nash, T. Daniel Crawford and Ashley Ringer McDonald, 
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引用次数: 0

摘要

科学软件开发需要的远不止良好的编程能力和科学推理能力。诸如版本控制、持续集成、打包、部署、自动文档编译、许可,甚至文件结构等概念,传统上都不会教给科学程序员。技能上的差距导致代码质量不稳定,难以向更广泛的受众部署产品。然而,这些技能的实施大多可以在项目开始时构建。用于计算分子科学的 Cookiecutter 可生成即用型 Python 项目,只需一条命令就能整合上述所有概念。最终产品是一个软件项目,它能让开发人员专注于科学,最大限度地减少对非科学和非编程概念的担忧,因为分子科学软件研究所(Molecular Sciences Software Institute)制定的最佳实践已经融入其中。这是一个由社区推动的项目,在整个计算分子科学领域被广泛采用。分子科学软件研究所和计算分子科学社区也会不断贡献和更新计算分子科学Cookiecutter,确保该项目能够响应社区需求和工具更新。欢迎所有人提出修改建议,为使其成为基于 Python 的科学代码的最佳起点做出贡献。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Cookiecutter for Computational Molecular Sciences: A Best Practices Ready Python Project Generator

Scientific software development takes far more than good programming abilities and scientific reasoning. Concepts such as version control, continuous integration, packaging, deployment, automatic documentation compiling, licensing, and even file structure are not traditionally taught to scientific programmers. The skill gap leads to inconsistent code quality and difficulty deploying products to the broader audience. Most of the implementation of these skills however can be constructed at project inception. The Cookiecutter for Computational Molecular Sciences generates ready-to-go Python projects that incorporate all of the concepts above from a single command. The final product is then a software project which lets developers focus on the science and minimizes worries about nonscientific and nonprogramming concepts because the best practices, as established by the Molecular Sciences Software Institute, have already been incorporated for them. This is a community driven project with widespread adoption across the computational molecular sciences. The Molecular Sciences Software Institute and Computational Molecular Sciences community also continually contribute and update the Cookiecutter for Computational Molecular Science, ensuring that the project is responsive to community needs and tool updates. All are welcome to suggest changes and contribute to making this the best starting point for Python-based scientific code.

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来源期刊
Journal of Chemical Education
Journal of Chemical Education 化学-化学综合
CiteScore
5.60
自引率
50.00%
发文量
465
审稿时长
6.5 months
期刊介绍: The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.
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