Skbuild

[robertodr]

This PR will "hide" CMake usage behind pip install thanks to scikit-build-core. This means that to work with CPPE from its source, you'll have to run pip install .. The first warning in the top CMakeLists.txt explains it:

This CMake file is meant to be executed using 'scikit-build'. Running it directly will almost certainly not produce the desired result. If you are a user trying to install this package, please use the command below, which will install all necessary build dependencies, compile the package in an isolated environment, and then install it. ===================================================================== $ pip install . ===================================================================== If you are a software developer, and this is your own package, then it is usually much more efficient to install the build dependencies in your environment once and use the following command that avoids a costly creation of a new virtual environment at every compilation: ===================================================================== $ pip install scikit-build-core[pyproject] cmake ninja pybind11 setuptools_scm $ pip install --no-build-isolation -ve . ===================================================================== You may optionally add -Ceditable.rebuild=true to auto-rebuild when the package is imported. Otherwise, you need to re-run the above after editing C++ files.

[robertodr]

Seems to be working quite well, except that Windows testing is again broken with Windows fatal exception: access violation 🤦🏻

[maxscheurer]

Cool!

One issue: I've only made bad experiences with automatic versioning so far... what if you distribute a .tar.gz file which is not a git repo - how's the version "generated" in that case?

[robertodr]

Current status:

• I can compile and test on Linux and macOS
• I can build the source distribution (though the automated versioning gives 0.1 as version 😢)
• I can build pre-compiled wheels for Linux x86_64, macOS x86_64 and macOS arm64 (though the automated versioning gives 0.1 as version 😢)
• On Linux, I can build both for CPython and PyPy, with manylinux.
• On Windows I can build, but the testing fails with Windows fatal exception: access violation I tried deactivating OpenMP, using MSVC directly or both, to no avail.
• The wheel build for Windows fails because it can't find Eigen. I'm installing it, but I'm having a hard time figuring out how to get CMake to find it 🤷🏻

[maxscheurer]

Thanks 😄 About the versioning... that's exactly what I was talking about above and the reason I always stuck with bump2version. It's not fancy but at least you get the correct version 😢

[robertodr]

I think I figured out the issue with the versioning. Now I get: which I think it's correct.

[robertodr]

@maxscheurer I'm essentially stuck here. While I would like to, I do not have the time to debug the windows build issues in a VM. Similarly, I've only made pip install work without using skbuild on toy projects, so I'm also not in a position where I can harmonize the new CMake infrastructure with what was available in setup.py.

[maxscheurer]

Sounds quite tricky and annoying 🙈 I wonder at which point one should just give up... I always thought cppe was lightweight enough such that the step from CMake to setup.py/skbuild should be doable, but as you said, debugging Win locally is such a time sink.

[robertodr]

The issue is indeed windows. I managed to get scikit-build-core and cibuildwheel off the ground with a very reasonable amount of iterations...

[robertodr]

Outstanding problems:

• [x] cibuildwheel on Windows refuses to understand that Eigen is already installed. I've asked for guidance: https://github.com/pypa/cibuildwheel/issues/1610
• [ ] CI segfaults on Windows. I need to test this on a local Windows VM. After some more digging, it seems that the Windows segfaults are mostly due to the use of the cache module.

[robertodr]

For the cibuildwheel problem, I followed the suggestion of downloading Eigen with FetchContent instead of pre-installing it. This has the advantage that now it is bundled with the sdist and thus there is no need to pre-install Eigen when building from source from it.

[robertodr]

It's possible to also produce the aarch64 and ppc64le wheels with cibuildwheel as well 🤓 Thought that slows down CI a lot. I need to split out each single wheel build into a different worker:

• https://iscinumpy.dev/post/cibuildwheel-2-10-0/#only-210
• https://github.com/pypa/cibuildwheel/discussions/1261

[robertodr]

Now each wheel is built by a separate worker in the workflow. I've removed the ppc64le architecture wheels as some testing dependencies (scipy) would need to be built from source.

[robertodr]

@maxscheurer This is finally getting ready. I only need to test the upload.

The windows issues fixed themselves, without me having to got through debugging in a VM :)

I've had to remove the aarch64 wheel build: the testing pulls in h5py which doesn't provide pre-build wheels for that architecture on PyPI and I didn't want to debug building it from source.

[robertodr]

The source distribution has become 100x larger :/ I guess it's because it's including all of the Eigen source files. I'll take a look...

[robertodr]

@maxscheurer I think you need to add some settings in the project's PyPI page to get the upload to work: https://docs.pypi.org/trusted-publishers/adding-a-publisher/

[maxscheurer]

I'll take a look, thanks! 😊

[robertodr]

The source distribution has become 100x larger :/ I guess it's because it's including all of the Eigen source files. I'll take a look...

fetching eigen from tarball (not the git repo) brings the size of the sdist down to a more modest 5 MiB, instead of 100 MiB. :smile_cat:

[maxscheurer]

I fixed the project settings for test.pypi and normal pypi 😁

~Should the pypa action be named uses: pypa/gh-action-pypi-publish@release/v1?~ NVM, I noticed I can commit to your branch myself.

[maxscheurer]

Looks like we cannot deploy from the fork: https://github.com/maxscheurer/cppe/actions/runs/10159733886/job/28095059187?pr=44

Any idea what to do? Should we merge this and open a separate PR to try the deployment?

[robertodr]

Annoying... What if you merge (if you're happy with the rest!) such that it gets tested? Once we know it works I can patch the workflow to only run on releases

[maxscheurer]

Once we know it works I can patch the workflow to only run on releases

Yes, only on releases and deployment to the real pypi, not the test one I guess.

I'm happy with the rest. One question regarding versioning: that's automatically taken care of by git tags, right? I'm used to bump2version manual bumping the versions...

[robertodr]

Yes, setuptools-scm takes the tag and computes the version like versioneer does (as in psi4) So to make a release it's enough to tag it on GitHub.

[maxscheurer]

Yes, setuptools-scm takes the tag and computes the version like versioneer does (as in psi4) So to make a release it's enough to tag it on GitHub.

Thanks for clarifying! I've never understood how that works in source distributions, i.e., once you don't have a git repo anymore 😁 But yeah I'll try to figure that out myself haha.

[robertodr]

That's taken care of by .git_archival.txt and .gitattributes

[maxscheurer]

I think I need to push a tag to try the PyPI upload: https://github.com/maxscheurer/cppe/actions/runs/10193155306/job/28197630303

[robertodr]

I think it kind of worked. It's failing because the computed version has the commit description and thus is not in "canonical" format

[robertodr]

If you can make a 0.3.3a0 tag, we'll know more

[maxscheurer]

Should the tag be 0.3.3a0 or v0.3.3a0?

[robertodr]

v0.3.3a0 should be fine :)

[maxscheurer]

Fingers crossed then...