ShakeNBreak程序缺陷基态结构搜索

　　ShakeNBreak是一种缺陷结构搜索方法，采用化学指导的键的畸变来定位固体材料中点缺陷的基态和亚稳态结构。
　　ShakeNBreak程序主要功能：
　　Defect structure generation:Automatic generation of distorted structures for input defectsOptionally, input file generation for geometry optimisation with several codes (VASP, CP2K, Quantum-Espresso, CASTEP & FHI-aims)Analysis:Parsing of geometry relaxation resultsPlotting of final energies versus distortion to demonstrate what energy-lowering reconstructions have been identifiedCoordination & bonding analysis to investigate the physico-chemical factors driving an energy-lowering distortionMagnetisation analysis (currently only supported for VASP)
　　ShakeNBreak程序安装：pip install --user shakenbreak
　　ShakeNBreak程序命令行功能：
　　snb-generate: Generate distorted structures for a given defectsnb-generate_all: Generate distorted structures for all defects present in the specified/current directorysnb-run: Submit geometry relaxations to the HPC schedulersnb-parse: Parse the results of the geometry relaxations and write them to a yaml filesnb-analyse: Generate csv files with energies and structural differences between the final configurationssnb-plot: Generate plots of energy vs distortion, with the option to include a colorbar to quantify structural differencessnb-regenerate: Identify defect species undergoing energy-lowering distortions and test these distortions for the other charge states of the defectsnb-groundstate: Save the ground state structures to a Groundstate directory for continuation runs
　　ShakeNBreak程序教程文档：
　　https://shakenbreak.readthedocs.io/en/latest
　　ShakeNBreak程序发表在JOSS期刊上，我(obaica)有幸作为审稿人之一。
　　https://github.com/openjournals/joss-reviews/issues/4817#issuecomment-1330859216
　　以下来源于sobereva老师关于对JOSS期刊的看法：对于程序开发者来说，写一个程序给大家用，但是如果没有相应的文章可以被别人引用，开发者难以以传统的方式获得学术声望（文章被引用）。JOSS是一个非盈利的期刊，免费获取、免费发表，创办时间只有几年，就已经有超过1000篇程序介绍文章发在上面。JOSS的文章建议在250~1000字，只需要写最关键的东西。虽然JOSS也有审稿人，但都是他们自己的人，比较友善，只是确保文章形式合适、不是往上面堆垃圾，并不会对程序创新性、实际价值等方面有要求。由于在上面发文章省事，发表速度快，又开放访问、不收费，而且又属于正式的期刊，可以被学术文章引用，我觉得是发表开源的小型程序的挺好的渠道。
　　http://bbs.keinsci.com/forum.php?mod=viewthread&tid=20156