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pyscf: disable parts of test suite and aarch64 #150952

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merged 2 commits into from
Dec 16, 2021
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Motivation for this change

The PySCF package has some hardware-dependent numerical problems, that leads to faulty behaviour on at least AArch64. It works fine on x86-64, though. Also, build problems caused by too many open files have been observed. After all attempts in #144253 have not solved the problem, at least on Hydra, this PR disables the particular tests, that may cause the problem and also restricts the package to x86-64. The problem has been reported upstream, but this is the currently feasible workaround. Note, that I could not reproduce any of the errors on my machines, and am therefore not able to ultimately test if this solves the problem entirely.

Things done
  • Built on platform(s)
    • x86_64-linux
    • aarch64-linux
    • x86_64-darwin
    • aarch64-darwin
  • For non-Linux: Is sandbox = true set in nix.conf? (See Nix manual)
  • Tested, as applicable:
  • Tested compilation of all packages that depend on this change using nix-shell -p nixpkgs-review --run "nixpkgs-review rev HEAD". Note: all changes have to be committed, also see nixpkgs-review usage
  • Tested basic functionality of all binary files (usually in ./result/bin/)
  • 22.05 Release Notes (or backporting 21.11 Release notes)
    • (Package updates) Added a release notes entry if the change is major or breaking
    • (Module updates) Added a release notes entry if the change is significant
    • (Module addition) Added a release notes entry if adding a new NixOS module
    • (Release notes changes) Ran nixos/doc/manual/md-to-db.sh to update generated release notes
  • Fits CONTRIBUTING.md.

@sheepforce
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@ofborg build python3.pkgs.pyscf

@ofborg ofborg bot added 8.has: clean-up 11.by: package-maintainer This PR was created by the maintainer of the package it changes 10.rebuild-darwin: 1-10 10.rebuild-linux: 1-10 labels Dec 16, 2021
@markuskowa markuskowa merged commit 162d6dd into NixOS:master Dec 16, 2021
@markuskowa
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Let's wait and see if this solves the problem on Hydra now before we back port it to 21.11.

@markuskowa
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