{"title":"Ph3pyWF: An automated workflow software package for ceramic lattice thermal conductivity calculation","authors":"Yuxuan Wang , Kerui Lai , Guoqiang Lan, Jun Song","doi":"10.1016/j.cpc.2024.109441","DOIUrl":null,"url":null,"abstract":"<div><div>This paper introduces Ph3pyWF, a Python software package we designed to facilitate high-throughput analysis of lattice thermal conductivity in ceramic materials. The user interface caters to individuals with varying expertise, accommodating both novices and experts in the field. For beginners, only the initial structure file is required as input, as the software automatically populates other necessary parameters. Advanced users can customize numerous procedure parameters to suit their specific research needs. At its core, Ph3pyWF aims to establish an efficient data exchange and task management system. This paper elucidates the design details of the software package and presents several examples of its application to oxide ceramics, showcasing its general applicability and practicality in the analysis of lattice thermal conductivity.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"307 ","pages":"Article 109441"},"PeriodicalIF":7.2000,"publicationDate":"2024-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524003643","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}
引用次数: 0
Abstract
This paper introduces Ph3pyWF, a Python software package we designed to facilitate high-throughput analysis of lattice thermal conductivity in ceramic materials. The user interface caters to individuals with varying expertise, accommodating both novices and experts in the field. For beginners, only the initial structure file is required as input, as the software automatically populates other necessary parameters. Advanced users can customize numerous procedure parameters to suit their specific research needs. At its core, Ph3pyWF aims to establish an efficient data exchange and task management system. This paper elucidates the design details of the software package and presents several examples of its application to oxide ceramics, showcasing its general applicability and practicality in the analysis of lattice thermal conductivity.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
