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一个呼吁武装:为更多可重复使用的图书馆做出辩护

¹Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 Helsinki, Finland.

The Journal of chemical physics

|November 10, 2023

概括

计算现在是科学的一个基石,与理论和实验一起. 可重复使用的开源软件库可以解决计算化学当前的挑战,并提高科学可重复性.

科学领域:

计算化学计算化学
科学计算科学计算
软件工程在科学中的软件工程

背景情况:

科学传统上依赖于理论和实验.
计算已经成为第三个,同样重要的科学调查的基石.
计算方法对于将复杂的理论与实验进行比较和指导研究方向至关重要.

研究的目的:

讨论计算机化学当前的软件挑战.
突出快速发展的算法,编程模型和硬件的影响.
提出可重复使用的开源库作为这些挑战的解决方案.

主要方法:

讨论计算机化学当前的软件挑战.
分析算法,编程模型和硬件进步之间的相互作用.
支持采用可重复使用的开源库的论点.

主要成果:

由于快速的技术进步,计算化学面临着重大的软件挑战.
可重复使用的开源库被确定为一个关键解决方案.
这些图书馆提供了诸如公共利益,增强可复制性和加速方法开发等好处.

结论:

解决计算化学中的软件挑战对于科学进步至关重要.
开源库可以显著提高计算方法的效率,可复制性和可访问性.
对可重复使用的软件基础设施的投资对于计算科学的未来至关重要.

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