Make sirius compatible with libxc 7

[mtaillefumier]

• Libxc 7 introduces a breaking change in their header file. The xc functionals are now defined in a separate header file xc_funcs.h that is not included by default in xc.h.
• Apply formatting

[mtaillefumier]

apply-format.x does not seem to format the code correctly on my machine....

[toxa81]

apply-format.x does not seem to format the code correctly on my machine....

Probably because behaviour of clang-format is slightly different from version to version. You need to use llvm@17.0.4. Also, format should not be applied to files that are untouched in the current PR.

BTW, is the change backwards compatible with libxc-6.x?

[mtaillefumier]

It is compatible with libxc 6. The missing header file is surrounded by a #if statement. I also did not change the spack recipe so if we enforce libxc 6 (which I think we should keep for the time being) then we are safe.

[simonpintarelli]

The change regarding libxc looks good to me. We should revert the formatting commit and fix .clang-format afterwards. I'm getting the same diff, some changes look fine, others not, for example the indent in the python bindings.

[mtaillefumier]

The change regarding libxc looks good to me. We should revert the formatting commit and fix .clang-format afterwards. I'm getting the same diff, some changes look fine, others not, for example the indent in the python bindings.

Oh, I only use the apply-format script. Something is definitely wrong. I will revert the patch.

[simonpintarelli]

I'm trying to figure out what has changed in clang-format, one option which apparently changed defaults is AlignTrailingComments.

[simonpintarelli]

lgtm