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Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages
MIT License
80 stars 17 forks source link

orca: 6.0.0 -> 6.0.1 #576

Closed sheepforce closed 4 weeks ago

sheepforce commented 4 weeks ago

Updates ORCA to its latest release with many bugfixes. Unfortunately, it introduces another bug in the build, see https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=12483 To work around this bug, I'm patching all autoci binaries to use the correct liborca_tool library. Furthermore, orca now ships its own build of xtb 6.7.1. I'm overriding it with our version.

EDIT: While this works perfectly fine, the ORCA developers want to update the binaries. This will fix the issue but invalidate the hash. Maybe we better wait for the updated archives.

sheepforce commented 4 weeks ago

Here we go, archives are updated and hashes are up to date, not patchelf required to fix it.