What has scripting ever done for us? The CSD Python application programming interface (API)

IF 5.2 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Applied Crystallography Pub Date : 2024-07-29 DOI:10.1107/S1600576724005934

Richard A. Sykes, Natalie T. Johnson, Christopher J. Kingsbury, Jürgen Harter, Andrew G. P. Maloney, Isaac J. Sugden, Suzanna C. Ward, Ian J. Bruno, Stewart A. Adcock, Peter A. Wood, Patrick McCabe, Alexandru A. Moldovan, Francis Atkinson, Ilenia Giangreco, Jason C. Cole

引用次数: 0

Abstract

Since its first release in 2016, the Cambridge Structural Database Python application programming interface (CSD Python API) has seen steady uptake within the community that the Cambridge Crystallographic Data Centre serves. This article reviews the history of scripting interfaces, demonstrating the need, and then briefly outlines the technical structure of the API. It describes the reach of the CSD Python API, provides a selected review of its impact and gives some illustrative examples of what scientists can do with it. The article concludes with speculation as to how such endeavours will evolve over the next decade.

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脚本为我们做了什么？CSD Python 应用程序编程接口 (API)

剑桥结构数据库 Python 应用编程接口（CSD Python API）自 2016 年首次发布以来，在剑桥晶体学数据中心所服务的社区中得到了稳步推广。本文回顾了脚本接口的历史，说明了其必要性，然后简要概述了 API 的技术结构。文章描述了剑桥晶体学数据中心 Python API 的覆盖范围，对其影响进行了精选回顾，并举例说明了科学家可以用它做些什么。文章最后猜测了未来十年这类工作将如何发展。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.80

自引率

3.30%

发文量

178

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.