化学家:由化学家为化学家设计的特定领域语言
Jonathan M Waldrop1, Wibe de Jong2, Edward F Valeev3
1Division of Chemical and Biological Sciences, Ames National Laboratory, Ames, Iowa 50011, United States.
The journal of physical chemistry. A
|August 15, 2025
概括
我们介绍了Chemist,这是一个用于量子化学 (QC) 软件的新域特定语言. 化学家简化了复杂的QC任务,提高了科学计算中的可访问性和可重复使用性.
科学领域:
- 计算化学计算化学
- 软件工程 软件工程 软件工程
背景情况:
- 量子化学 (QC) 软件的复杂性阻碍了可访问性,可维护性和可重复使用性.
- 质量控制生态系统中缺乏模块化瓶程序是由于界面定义的挑战.
研究的目的:
- 介绍Chemist库,一个开源的域特定语言,用于量子化学.
- 解决质量控制软件中改进接口的需求,以管理复杂性和增强模块化.
主要方法:
- 开发了Chemist作为一个针对量子化学领域量身定制的特定领域语言.
- 在化学家的设计中专注于性能和用户友好性.
- 利用层次域对象进行系统的信息封装.
主要成果:
- 化学家使QC任务能够使用熟悉的概念,如分子,波函数和运算符来定义.
- 关键特征包括可扩展性,数据别名和简短的定义常见的QC任务.
- 通过NWChemEx的Fock构建模块接口和一个概念验证自相一致的字段算法来证明Chemist的实用性.
结论:
- 化学家为管理量子化学软件中的复杂性提供了一个解决方案.
- 该库增强了QC代码的可访问性,可维护性和可重复使用性.
- 化学家促进了先进的QC算法的开发,包括那些具有不确定性传播的算法.
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