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Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages
MIT License
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Broken packages with latest nixpkgs master #388

Closed markuskowa closed 8 months ago

markuskowa commented 10 months ago

The following packages are broken (nixpkgs master: ea780f3de2d169f982564128804841500e85e373):

CC @sheepforce

sheepforce commented 10 months ago

molcas1809: is this still needed with SHARC-3.0?

Nope, not required anymore.

pysisyphus python3.vermouth tests.molcas

I can take a look on these the next days, after I'm done with my presentation :)

sheepforce commented 10 months ago

molden

builds actually fine for me:

~/Dokumente/Git/NixOS-QChem$ nix flake metadata
warning: Git tree '/home/phillip/Dokumente/Git/NixOS-QChem' is dirty
Resolved URL:  git+file:///home/phillip/Dokumente/Git/NixOS-QChem
Locked URL:    git+file:///home/phillip/Dokumente/Git/NixOS-QChem
Description:   NixOS-QChem flake
Path:          /nix/store/v6rxaj0nffsx4g25nsv6qqi2lg55gwyq-source
Revision:      10078a0efc7803ae63548effd7c93bb71590836b-dirty
Last modified: 2024-01-17 16:00:26
Inputs:
└───nixpkgs: github:NixOS/nixpkgs/ea780f3de2d169f982564128804841500e85e373
markuskowa commented 10 months ago

molden

builds actually fine for me:

Builds now too for me, after restarting the build 3 times. Something is quirky in the makefiles...

sheepforce commented 10 months ago

Hm the simplest solution may be to disable parallel building: https://github.com/NixOS/nixpkgs/blob/c3e128f3c0ecc1fb04aef9f72b3dcc2f6cecf370/pkgs/applications/science/chemistry/molden/default.nix#L34C6-L34C6

Without some make packages fail, e.g. CFour also can not be built in parallel.

sheepforce commented 10 months ago

Pysisyphus fails because molcas fails. The molcas error is more severe, see here: https://gitlab.com/Molcas/OpenMolcas/-/issues/420 and here https://gitlab.com/Molcas/OpenMolcas/-/commit/df2d6a459b648ecf4f11f0af995e445ab7feb6b4 for a patch. Apparently pyparsing 3.11 broke some behaviour. The pysis error will disappear with a Molcas update.

This was also the original cause for the failing tests.molcas.

sheepforce commented 10 months ago

The pymolcas patch can unfortunately not be applied to Molcas 23.10, directly, there is too much offset and changes inbetween. We could manually backport these changes to OpenMolcas 23.10 and vendor our own patch or we can use molcas version from master. What do you think @markuskowa ?

markuskowa commented 10 months ago

The pymolcas patch can unfortunately not be applied to Molcas 23.10, directly, there is too much offset and changes inbetween. We could manually backport these changes to OpenMolcas 23.10 and vendor our own patch or we can use molcas version from master. What do you think @markuskowa ?

Yes, the original patch looks quite simple. We could create our own patch here and apply it in nixpkgs. I would prefer to unbreak molcas, since we do not know when they will tag a new release.

sheepforce commented 9 months ago

Fixes the original Molcas problem and Pysisyphus: https://github.com/NixOS/nixpkgs/pull/282890

markuskowa commented 8 months ago

This last update in January caused quite a bit of carnage. I still haven't been able to get everything back to "green" on Hydra.

sheepforce commented 8 months ago

pysisyphus is still broken. vmd-python is broken because of an upstream dependency.

I will have a look then :)

sheepforce commented 8 months ago

Alright, now most things should work? Do we mark Elpa as broken for the moment and close this?

markuskowa commented 8 months ago

Do we mark Elpa as broken for the moment and close this?

Yes, I see no way to fix elpa for now (I have tried a bunch of things and compiler versions). It is not an essential package at the moment. I will simply comment it out in nixpkgs-opt.nix.