{"title":"用于计算物理和化学教育与研究的 Jupyter 小工具和扩展工具","authors":"","doi":"10.1016/j.cpc.2024.109353","DOIUrl":null,"url":null,"abstract":"<div><p>Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with Jupyter widgets at the core of the interactive functionalities. However, while packages and libraries which offer a broad range of general-purpose widgets exist, there is limited development of specialized widgets for computational physics, chemistry and materials science. This deficiency implies significant time investments for the development of effective Jupyter notebooks for research and education in these domains. Here, we present custom Jupyter widgets that we have developed to target the needs of these communities. These widgets constitute high-quality interactive graphical components and can be employed, for example, to visualize and manipulate data, or to explore different visual representations of concepts, clarifying the relationships existing between them. In addition, we discuss with one example how similar functionality can be exposed in the form of JupyterLab extensions, modifying the JupyterLab interface for an enhanced user experience when working with applications within the targeted scientific domains.</p></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":null,"pages":null},"PeriodicalIF":7.2000,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0010465524002765/pdfft?md5=eeba4d91253b8bb749a818b2ceb7abe3&pid=1-s2.0-S0010465524002765-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Jupyter widgets and extensions for education and research in computational physics and chemistry\",\"authors\":\"\",\"doi\":\"10.1016/j.cpc.2024.109353\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with Jupyter widgets at the core of the interactive functionalities. However, while packages and libraries which offer a broad range of general-purpose widgets exist, there is limited development of specialized widgets for computational physics, chemistry and materials science. This deficiency implies significant time investments for the development of effective Jupyter notebooks for research and education in these domains. Here, we present custom Jupyter widgets that we have developed to target the needs of these communities. These widgets constitute high-quality interactive graphical components and can be employed, for example, to visualize and manipulate data, or to explore different visual representations of concepts, clarifying the relationships existing between them. In addition, we discuss with one example how similar functionality can be exposed in the form of JupyterLab extensions, modifying the JupyterLab interface for an enhanced user experience when working with applications within the targeted scientific domains.</p></div>\",\"PeriodicalId\":285,\"journal\":{\"name\":\"Computer Physics Communications\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":7.2000,\"publicationDate\":\"2024-08-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0010465524002765/pdfft?md5=eeba4d91253b8bb749a818b2ceb7abe3&pid=1-s2.0-S0010465524002765-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Physics Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010465524002765\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002765","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
Jupyter widgets and extensions for education and research in computational physics and chemistry
Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with Jupyter widgets at the core of the interactive functionalities. However, while packages and libraries which offer a broad range of general-purpose widgets exist, there is limited development of specialized widgets for computational physics, chemistry and materials science. This deficiency implies significant time investments for the development of effective Jupyter notebooks for research and education in these domains. Here, we present custom Jupyter widgets that we have developed to target the needs of these communities. These widgets constitute high-quality interactive graphical components and can be employed, for example, to visualize and manipulate data, or to explore different visual representations of concepts, clarifying the relationships existing between them. In addition, we discuss with one example how similar functionality can be exposed in the form of JupyterLab extensions, modifying the JupyterLab interface for an enhanced user experience when working with applications within the targeted scientific domains.
期刊介绍:
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.