标题: What's the recommended Conda package for a computational chemistry researcher ? [打印本页] 作者Author: mekelleche 时间: 2020-7-12 01:32 标题: What's the recommended Conda package for a computational chemistry researcher ? Hi everybody,
I would like to ask about what's best to install Conda, Miniconda or Anaconda?
(1) Whether the packages/libraries you need are included in Miniconda/Anaconda.
If both yes, then installing Miniconda/Anaconda makes no difference, but someone may have a preference on simplicity/conciseness and choose Miniconda;
If both no, again makes no difference. It means that you have to manually install the packages/libraries after you install Miniconda/Anaconda.
If the package/library you need is included in Anaconda but not in Miniconda, then Anaconda is recommended.
(2) Which conda does the program/software (like the MD software Amber) need or recommend? Installing the commended one.
(3) If you are not familiar with installing (extra) libraries using conda or pip, or your computer/node cannot connect to the Internet frequently so that you cannot use 'conda install' or 'pip install', just use Anaconda.作者Author: 万里云 时间: 2020-7-12 10:16
Anaconda is recommended for HPCs where the Internet is not available. It ships with almost everything you need.作者Author: Uus/pMeC6H4-/キ 时间: 2025-7-4 13:33
Sorry for reviving this thread, but I think this thread should be put under category "Computer usage and Linux" in a different subforum. Also, due to some license issues with Anaconda since 2024 (as mentioned in 3# of http://bbs.keinsci.com/thread-50811-1-1.html), I have shifted to Miniconda with free and open-source "conda-forge" channel, which has covered most of my needs.