Packages suitable for upstream nixpkgs

[markuskowa]

It is time to take another look at packages that can be moved to upstream nixpkgs.

The following packages are good candidates:

• [ ] adcc
• [ ] ~~cppe~~
• [ ] ~~crest~~, depends on xtb.
• [ ] dkh (clean expression, open source)
• [x] geometric (simple python package) https://github.com/NixOS/nixpkgs/pull/157841
• [x] gpaw
• [x] libctl
• [ ] libGDSII
• [x] meep
• [x] nwchem
• [x] openmm
• [x] mopac
• [x] openmolcas (with this upgrade, we can now start reusing the upstream version: https://github.com/NixOS/nixpkgs/pull/172868)
• [ ] pegamoid
• [x] rmsd
• [x] wxmacmolplt (the nix expression is pretty clean)
• [x] ucc
• [x] fypp

[sheepforce]

Regarding libctl see also https://github.com/NixOS/nixpkgs/pull/164369/files

[sheepforce]

For fypp see https://github.com/NixOS/nixpkgs/pull/233842/files