I love NixOS but I wouldn’t commend it to people who are at a point in their sysadmin trajectory where they haven’t heard of Ansible. (It’s not just that Nix has a learning curve, it’s that you’re seriously screwed if you can’t tell the difference between a Nix problem and a regular package / kernel issue.)
OP, use Ansible.



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.