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

TL;DR

Ph3pyWF is a user-friendly Python software package designed for high-throughput calculation of lattice thermal conductivity in ceramic materials, supporting both novice and expert users with customizable workflows.

Contribution

This paper introduces Ph3pyWF, a new automated workflow software that simplifies and accelerates the analysis of ceramic lattice thermal conductivity.

Findings

Demonstrated applicability with oxide ceramics examples

Supports high-throughput analysis

Offers customizable parameters for different user levels

Abstract

This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with different needs and from different level. For novices of interests, the inputs can be quite simple, just with initial unit cell structure. Other parameters would be automatically filled. And for expert-level researchers with varied requirements, plenty of procedure parameters can be customized. The core concept of Ph3pyWF is to build a data exchange and task management system with high efficiency. The design details of the Ph3pyWF will be clarified in this paper and following with a few typical oxide ceramics examples to demonstrate the applicability of this software package.