Fix fallout from gcc/gfortran-10 update

Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages

MIT License

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Fix fallout from gcc/gfortran-10 update #186

Closed markuskowa closed 2 years ago

markuskowa commented 2 years ago

The latest update of gcc and gfortran to version 10 caused some packages to break due to stricter code checking:

[x] bagel https://github.com/markuskowa/NixOS-QChem/pull/185
[x] amd-scalapack
[x] exatensor
[x] dirac https://github.com/markuskowa/NixOS-QChem/pull/190
[x] iboview (probably needs a C++ patch to be gcc-10 compatible)
[ ] molpro-ext (should be updated probably)
[x] mcdth
[x] mesa-qc https://github.com/markuskowa/NixOS-QChem/pull/188
[x] molcas-18.09
[x] molden (7.1 may solve the problems, direct fix: https://github.com/NixOS/nixpkgs/pull/172348)
[x] orient
[x] pegamoid
[x] siesta (upstream nixpkgs), see https://github.com/NixOS/nixpkgs/pull/172182
[x] wfoverlap

See also Porting to GCC 10.

sheepforce commented 2 years ago

I am currently a little bit short on time, but will try to fix mine as soon as I find a free time slot.

sheepforce commented 2 years ago

I've tried also fixing Molden. The issue would probably simply be solved by switching to Molden7.0. Unfortunately fetchurl and curl in general refuse connecting to the site due to some SSL certificate errors. Also had no success with just switching to http there.

markuskowa commented 2 years ago

Molden may require more work. I have tried to update it several times, but ran into a variety of issues (changes in the build system, segfaults in the final binary). Molden 7.1 is now available (put online two days ago). I will give it another try.

sheepforce commented 2 years ago

In case molden completely refuses to be downloaded by curl, we could think about falling back to the require-file mechanism. It's not so nice, as Hydra would not build anymore, but probably better than staying on a ancient version?

markuskowa commented 2 years ago

The Molden downloads have worked nicely recently. I put in a fix for 6.3. That version is a bit dated but works reliably. With 7.1 I still get segfaults with the compiled binary.

markuskowa commented 2 years ago

Lesson learned: some fixes broke the build against gfortran-9, but updating the nixpkgs pinning of course broke the rest that wasn't yet fixed. In the future, I will make a staging branch for such "major breakage" situations. PRs will then go on the staging branch first until everything is fixed. This will guarantee that we have a fully "green" master at all times.