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. Program title: Ph3pyWF CPC Library link to program files: https://doi.org/10.17632/487gf74mgh.1 Developer's repository link: https://github.com/MatFrontier/ph3pywf Licensing provisions: MIT Programming language: Python 3 External routines/libraries: Phonopy, Phono3py, Atomate, FireWorks, pymatgen Nature of problem: The calculation of lattice thermal conductivity using the first-principles method necessitates a multitude of interdependent subprocesses. Manually executing and managing such a collection of subprocesses proves to be inefficient and prone to errors. Solution method: Employing scientific workflow framework to automate the lattice thermal conductivity calculation process. Providing a near-turnkey solution with simpler management interface to users.