Packages to be moved to upstream nixpkgs

Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages

MIT License

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Packages to be moved to upstream nixpkgs #56

Closed markuskowa closed 3 years ago

markuskowa commented 3 years ago

This is a list to keep track of packages that are either good enough to be submitted to upstream nixpkgs or can be easily brought into shape for upstream nixpkgs.

[x] f2c
[x] cp2k, may require a little bit of cleanup
[x] dkh
[x] ergoscf
[x] i-Pi
[x] libint
[x] libvori
[x] pcmsolver
[x] pyscf
[x] qcelemental
[x] qcengine
[x] mvapich
[x] xcfun

sheepforce commented 3 years ago

As discussed some time ago I've opened a PR against NixPkgs to be added as a maintainer and would take of a few of those. See https://github.com/NixOS/nixpkgs/pull/124370

sheepforce commented 3 years ago

How about

NWChem (is also very stable, just the custom build system is annoying)
XTB and XTB-Python (If I'm succeeding in dropping MKL. Uses standard CMake builds and isn't fancy otherwise)
GPAW (Also requires fftw-mpi but this isn't bad I would say as it breaks/rebuilds nothing else. Otherwise fairly standard)
i-PI (very boring python package)

markuskowa commented 3 years ago

NWchem is stable but the build system is too messy. I rather keep it local.
XTB takes proprietary packages as inputs, making it less suitable for nixpkgs.
GPAW could be doable but also requires libvdwxc.

sheepforce commented 3 years ago

CP2K is running just fine now, I suppose. I would be fine with maintaining it in NixOS/nixpkgs, if that's OK for you (I also use it regularly)? Upstream there is no bats test. Is it OK for upstream to simply inline them as a installCheckPhase?

markuskowa commented 3 years ago

CP2K is running just fine now, I suppose. I would be fine with maintaining it in NixOS/nixpkgs, if that's OK for you (I also use it regularly)?

Yes, we can do that but libvori is missing upstream. We should PR that one first.

Upstream there is no bats test. Is it OK for upstream to simply inline them as a installCheckPhase?

That is OK. We just keep the bats tests here. Expensive install checks are not so welcome upstream anyway since Hydra is already very busy. The advantage of having it here is that they are run local hardware (at least from my perspective).

sheepforce commented 3 years ago

I was starting to port CP2K to nixpkgs and just noticed that also libint is missing. Would you like to bring it to nixpkgs or should I take care of this?

sheepforce commented 3 years ago

I was starting to port CP2K to nixpkgs and just noticed that also libint is missing. Would you like to bring it to nixpkgs or should I take care of this?

I have a branch here.

markuskowa commented 3 years ago

I will take a look libint. That one requires some cleanup.

sheepforce commented 3 years ago

Also just saw that fftw is built without Fortran bindings upstream. I guess enabling this would cause many rebuilds?

markuskowa commented 3 years ago

Going through the repo I found some more candidates for moving upstream:

dkh
libGDSII
libctl

markuskowa commented 3 years ago

I am closing this issue, since the list is completed now. We have managed to mature quite a lot of packages for the inclusion into nixpks :tada: