CRYSTALpytools: A Python infrastructure for the Crystal code

CRYSTALpytools is an open source Python project available on GitHub that implements a user-friendly interface to the Crystal code for quantum-mechanical condensed matter simulations. CRYSTALpytools provides functionalities to: i) write and read Crystal input and output files for a range of calculations (single-point, electronic structure, geometry optimization, harmonic and quasi-harmonic lattice dynamics, elastic tensor evaluation, topological analysis of the electron density, electron transport, and others); ii) extract relevant information; iii) create workflows; iv) post-process computed quantities, and v) plot results in a variety of styles for rapid and precise visual analysis. Furthermore, CRYSTALpytools allows the user to translate Crystal objects (the central data structure of the project) to and from the Structure and Atoms objects of the pymatgen and ASE libraries, respectively. These tools can be used to create, manipulate and visualise complicated structures and write them efficiently to Crystal input files. Jupyter Notebooks have also been developed for the less Python savvy users to guide them in the use of CRYSTALpytools through a user-friendly graphical interface with predefined workflows to complete different specific tasks.

CRYSTALpytools是一款托管于GitHub的开源Python项目，可为用于量子力学凝聚态模拟的CRYSTAL程序提供友好易用的用户接口。该工具具备以下核心功能：i) 针对多种计算任务读写CRYSTAL的输入与输出文件，涵盖单点能计算、电子结构分析、几何优化、简谐与准简谐晶格动力学、弹性张量计算、电子密度拓扑分析、电子输运等场景；ii) 提取关键计算信息；iii) 构建标准化计算工作流；iv) 对已计算得到的物理量进行后处理；v) 以多种样式绘制计算结果，实现快速且精准的可视化分析。此外，CRYSTALpytools支持将本项目的核心数据结构——CRYSTAL对象，分别与pymatgen库的Structure对象以及ASE库的Atoms对象进行双向转换。借助这些工具，用户可构建、处理并可视化复杂晶体结构，并将其高效写入CRYSTAL输入文件。针对Python编程基础较为薄弱的用户，项目还开发了配套Jupyter Notebook教程，通过集成预定义工作流的友好图形界面，引导用户逐步掌握CRYSTALpytools的使用方法，完成各类特定任务。