Create Nix package

[berquist]

https://www.breakds.org/post/build-python-package/

[shivupa]

somewhat relevant https://onlinelibrary.wiley.com/doi/full/10.1002/qua.26872

[berquist]

somewhat relevant onlinelibrary.wiley.com/doi/full/10.1002/qua.26872

Thanks for the link, I was reading that (and https://github.com/markuskowa/NixOS-QChem) and thinking about how to get Q-Chem built this way, then realized packaging cclib is possible too.

I've marked this as 2.x not because it won't get done soon, but because Nix is not the easiest thing to get working.

I've made another packaging issue for Spack (#1103), but not Guix, mostly because I Don't have experience with it yet.

[berquist]

It was added in Nix-QChem/NixOS-QChem#285 for version 1.7.2, but all the optional deps are missing and it looks like they're having problems with PyQt4 (Nix-QChem/NixOS-QChem#345) and that part of our code needs to be removed.

This issue can be closed once a PR on their repo bumps the version to 1.8.

[berquist]

PR: Nix-QChem/NixOS-QChem#346

I was hoping to put this in regular Nixpkgs but this is good enough.

[sheepforce]

Thanks for the link, I was reading that (and https://github.com/markuskowa/NixOS-QChem) and thinking about how to get Q-Chem built this way, then realized packaging cclib is possible too.

Note that Q-Chem versions 5.1 to 5.4 are packed with Nix (https://github.com/Nix-QChem/NixOS-QChem/tree/master/pkgs/apps/q-chem).

It would also work perfectly fine to put nix files in the cclib repo itself to achieve a reproducible build and development environment. For example as we did in (pysisyphus).

[berquist]

Reopening because:

• cclib: 1.7.2 -> 1.8 Nix-QChem/NixOS-QChem#346 didn't go through due to Qt4Progress (fixed in Remove Qt4Progress #1315) and API changes with iodata (we need to update the pin and make sure the same version is in NixOS-QChem)
• I completely missed Phillip's comment. I had originally thought of putting a recipe in nixpkgs, then remembered NixOS-QChem.
  • Yes, I would rather add a flake here. I don't know how to have it depend on things in NixOS-QChem while also having things in NixOS-QChem depend on the cclib flake...or maybe that isn't an issue?
  • Completely unrelated to cclib, for Q-Chem I was referring to the developer version: the one compiled from source. Might revisit that someday.

[sheepforce]

Sorry, now I've missed your comment 😅 If you wan't I can open a PR and wrap Nix around this Repo. It can depend on NixOS-QChem and NixOS-QChem can depend on this, that's not a problem.

[sheepforce]

Completely unrelated to cclib, for Q-Chem I was referring to the developer version: the one compiled from source. Might revisit that someday.

If you wish, we could discuss this separately. Maybe just write me a mail to phillip.seeber@uni-jena.de. I could possibly help you out there.