You will get most tools using simply: $pip install cp2k-input-tools For YAML support you should use $pip install cp2k-input-tools[yaml] and for the Language Server: $pip install cp2k-input-tools[lsp] Command Line Interface Generate JSON, YAML or aiida-cp2k run script from a CP2K inpu...
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使用CP2K计算声子谱的起因是要计算的体系较大,用VASP计算扩胞后GAMMA点附近存在少量虚频,再次扩胞计算量太大(本来就很大了),因此打算使用CP2K计算再次扩胞后的声子谱。 主要参考CP2K官网的教程,高手可直接看文末链接。 使用软件 CP2K,Phonopy,cp2k-input-tools,Multiwfn。 正文 首先,声子谱计算的(有限位移方法)...
Our input file is very similar to files we have used in the previous tutorials. Since this is a periodic simulation with PME we can safely use a cut off of 8 angstroms.WIP You will find the input file here:AMBER_NMA/section2/CP2K/cp2k_mm_minimisation.inp ** Highlighted regions of cp...
1.如何理解cp2k的input,介绍一个vim的plungin方便你对input纠错 2.如何通过那可怜的manual准备你的input 3.如何使用regtest文件来测试toy system 4.练习https://www.cp2k.org/exercises 1. 强烈推荐你使用这个vim plugin来规范你的input tools:vim [CP2K Open Source Molecular Dynamics ] ...
1.1/bin/mpirunmpicc is installed as /home/yjy/softwares/cp2k-2022.2/tools/toolchain/install/...
将这些diff文件(复制代码,另存为xxxx.diff)复制到*/cp2k-7.1/tools/toolchain/scripts,(toolchain那个diff文件放到*/cp2k-7.1/tools/toolchain),依次执行 patch < ***.diff就可以将对应脚本修改好了。 5. 下面开始用toolchain安装,在*/cp2k-7.1/tools/toolchain 页面打开terminal,输入 ...
Fix handling of empty file names in the input ([color=var(--fgColor-accent, var(--color-...
Using Multiwfn to very conveniently create input file of CP2K 文/Sobereva@北京科音 First release: 2021-Feb-22 Last update: 2023-Nov-7 1 前言 CP2K(https://www.cp2k.org)是速度超级快,功能又非常全面的第一性原理程序,受到越来越多的重视,有很多无可替代的重要价值。CP2K的一个问题是输入文件写起...
Fully validating pure-python CP2K input file tools including preprocessing capabilities - Commits · cp2k/cp2k-input-tools