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Tag: aiida

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作者:PorYoung 原始文档: 发布时间:2020年10月 Basic Tutorial and Simple Examples for Aiida Official Websites Aiida Miniconda aiida-quantumespresso docs Aiida installation MiniConda Installation Download Miniconda Miniconda installation pakage Install conda # the `xxx` is version code bash ./Miniconda-[xxx].sh Reboot shell Conda usage 配置清华(其他)源 conda config --add channels conda config --set show_channel_urls yes 创建虚拟环境 conda create -n [env_name] python=[python version] 激活/进入虚拟环境 conda activate [env_name] 退出虚拟环境 conda deactivate Install Aiida Use conda to install Aiida(Optional)(见aiida文档) conda create -n aiida -c conda-forge python=3.7 aiida-core pip conda activate aiida conda deactivate Use conda to create Python vitrual env,and use pipto install aiida(Optional) # for example conda create -n aiida python=3.8 conda activate aiida pip install aiida-core Prerequisites Installation # you may try `apt update` in advance # if generate `update error message`, try change a open source mirror sudo apt-get install postgresql postgresql-server-dev-all postgresql-client sudo apt-get install rabbitmq-server sudo rabbitmqctl status Setting up the installation # For maximum customizability, one can use verdi setup verdi quicksetup success info like this Success: created new profile `a`. Info: migrating the database.…