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Nix-QChem / NixOS-QChem

Nix expressions for HPC/Quantum chemistry software packages
MIT License
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Cleanup of packages #563

Closed markuskowa closed 1 month ago

markuskowa commented 1 month ago

Are mpifx and scalapackfx still need? They were initially introduced in https://github.com/Nix-QChem/NixOS-QChem/pull/250 as dependency of dftbplus, but got removed from its inputs in a later update.

CC @sheepforce should we keep them or drop them? They are also outdated.

sheepforce commented 1 month ago

I'm in favour of dropping them. Dftb+ is a little bit messy. mpifx and scalapackfx are included there now as submodules as I've never managed to convince CMake in finding them externally.