If you want to learn a new tool, look at Ansible. If you just want to get the job done, make a list of the packages you need and track your dotfiles.
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I have no experience with HPC clusters, just dropping in to contribute my opinions on the NixOS stuff.
This sounds good in theory, but in practice few people will have the know-how or patience to make changes to your config.
NixOS is very flexible and you can certainly bake custom compiled software into the builds, but expect a steep learning curve.