Rocco Meli

@mkrack I agree. However, the CMake `EXACT` keyword does not currently work. I think this is because LibXC does not provide `-version.cmake` or `Version.cmake` and we have https://github.com/cp2k/cp2k/blob/864413728c6a53cf99e5e59ce94ca0deba4c1273/cmake/modules/FindLibXC.cmake#L16 for `pkgconfig`.

I'm usually in favor of removing unused/barely used code. However, I just want to point out that PEXSI is available in Spack. In https://github.com/spack/spack/pull/36049 I added version `1.2` and `2.0`,...

Mmmh... Can't we just point to the `pypoject.toml` file? That is the ultimate source of truth. We can tell them to install all the `dependencies` and the `project.optional-dependencies` dependencies they...

Good point about packages not in the `pyproject.toml`. But my point still stands: if we point the users to where the ground truth is and we tell them how to...

We could even provide something like this? (Code can definitely be improved, I wrote it with my brain mostly off.) ```python import yaml with open(".github/actions/setup-deps/action.yaml", "rb") as f: data =...

Running the above on macOS with an M2 processor I get the following errors: ``` The following packages are incompatible ├─ clustalw 2.1** does not exist (perhaps a typo or...

I'd vote for 3 too. The old versions of the User Guide are still available; if we ensure that 2.x is reachable, then it is fine to nuke all the...

Hi @mhmohona, I don't think this solves the issue, does it? CI still shows the error, with the new tag: ``` /home/runner/work/UserGuide/UserGuide/doc/source/examples/analysis/trajectory_similarity/README.rst:6: WARNING: duplicate label trajectory-similarity-analysis, other instance in /home/runner/work/UserGuide/UserGuide/doc/source/examples/analysis/README.rst...

👋 @DavidLapous, @peekxc, and @yossibokorbleile I hope everything is going well. Could you all provide a short few sentences/bullet points on how things are going with this review? Thanks and...

@yossibokorbleile great, thanks for letting us know!