HORTON 的故事:十年科学软件开发的经验教训。

Matthew Chan, T. Verstraelen, Alireza Tehrani, Michelle Richer, X. Yang, T. D. Kim, E. Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W Ayers
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引用次数: 0

摘要

HORTON 是一个免费开源的电子结构软件包,主要用 Python 3 编写,底层为 C++ 组件。虽然 HORTON 的开发主要由其主要贡献小组的研究兴趣所引导,但其设计也便于其他量子化学方法或后处理技术的开发者进行修改、扩展和使用。最重要的是,HORTON 遵循现代软件开发原则,包括模块化、可读性、灵活性、全面的文档、自动测试、版本控制和质量保证协议。本文介绍了自十多年前开始开发以来,HORTON 的原则和结构是如何演变的。我们回顾了最新发布的 HORTON 版本(2.3 版)的特点和功能,并讨论了 HORTON 将如何发展以支持未来十年的电子结构理论研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The tale of HORTON: Lessons learned in a decade of scientific software development.
HORTON is a free and open-source electronic-structure package written primarily in Python 3 with some underlying C++ components. While HORTON's development has been mainly directed by the research interests of its leading contributing groups, it is designed to be easily modified, extended, and used by other developers of quantum chemistry methods or post-processing techniques. Most importantly, HORTON adheres to modern principles of software development, including modularity, readability, flexibility, comprehensive documentation, automatic testing, version control, and quality-assurance protocols. This article explains how the principles and structure of HORTON have evolved since we started developing it more than a decade ago. We review the features and functionality of the latest HORTON release (version 2.3) and discuss how HORTON is evolving to support electronic structure theory research for the next decade.
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