What's the recommended Conda package for a computational chemistry researcher ?

mekelleche

Hi everybody,
I would like to ask about what's best to install Conda, Miniconda or Anaconda?

Sincerely,

zjxitcc

This depends on

(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.

万里云

Anaconda is recommended for HPCs where the Internet is not available. It ships with almost everything you need.

Uus/pMeC6H4-/キ

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.