Ph3pyWF: An automated workflow software package for ceramic lattice thermal conductivity calculation

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.

本文介绍了一种名为Ph3pyWF的Python软件包，该软件包系我们精心设计，旨在简化陶瓷材料中晶格热导率的高通量分析。其用户界面兼顾不同技术水平的使用者，既可满足初学者，亦可适应领域专家。对于初学者而言，仅需输入初始结构文件，软件便能自动填充其他必要参数。而对于资深用户，则可自定义多项流程参数，以满足其特定的研究需求。Ph3pyWF的核心目标是构建一个高效的数据交换与任务管理系统。本文详细阐述了该软件包的设计细节，并展示了其在分析氧化物陶瓷晶格热导率中的应用实例，从而证明了其普遍适用性和实践价值。