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.
A Computational Framework for Automation of Point Defect Calculations
开发了一个完整且经过严格验证的开源Python框架，用于使用密度泛函理论自动计算点缺陷。该框架提供了一种有效的方法来生成缺陷结构，并创建简单但可定制的工作流程来分析缺陷计算。该软件包提供了计算广泛接受的校正方案的能力，以克服有限尺寸效应，包括（1）潜在的对齐，（2）图像电荷校正，和（3）带填充校正浅缺陷。使用Si，ZnO和In $_2$ O $_3$作为测试实例，我们证明了封装的能力和验证的方法。
A Software Package for Generating Robust and Accurate Potentials using the Moment Tensor Potential Framework
State University of New York at Buffalo（纽约州立大学布法罗分校）；Duke University（杜克大学）；The Pennsylvania State University（宾夕法尼亚州立大学）；North Carolina State University（北卡罗来纳州立大学）；Missouri University of Science and Technology（密苏里科技大学）
Active learning of collinear magnetic Moment Tensor Potentials using the spin-MLIP package from soft-constrained spin-polarized DFT calculations: a case study of Fe-Pd
Skolkovo Institute of Science and Technology（斯科尔科沃科学技术研究所）；HSE University, Faculty of Computer Science（高等经济大学计算机科学学院）；California Institute of Technology（加州理工学院）
