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Ensure fetched LibXC is built with KXC functional support

Alex Buccherirequested to merge
build/kxc_default into main

@LecrisUT I know this almost certainly won't be how you suggest to do it, but it starts the discussion 🤗

What I'm currently doing does not appear to get propagated to LibXC anyway. Can you elaborate on why that is? Is it due to scope?

Another option is to put it in the base preset.

Update. Dec 2024.

Implemented Crisitian's suggestions that:

  • When linking to external libXC, explicitly check for FXC and KXC support, and set Octopus's preprocessor variables accordingly
  • When fetching libXC, set LIBXC_DISABLE_FXC and LIBXC_DISABLE_KXC to OFF, and set Octopus's preprocessor variables accordingly

I note that the CI won't catch whether fetched libXC is built with LIBXC_DISABLE_FXC and LIBXC_DISABLE_KXC set to OFF, as the preset is being implemented in MR !2734 (merged), however I locally tested linear_response/02-h2o_pol_lr and finite_systems_3d/37-sternheimer_polarized, which depend on KXC, and they passed.

Edited by Alex Buccheri

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