Publish pre-compiled wheels to PyPI

[janosh]

didn't find any previous issue on this but apologies if this was discussed before

are there are blockers (technical or development time) for publishing pre-compiled wheels for phono3py to PyPI? would be great to be able to install with pip/uv

[atztogo]

The wheel packaging was not easy and stressful to me from the experience of providing wheels of phonopy (not available now) and spglib (maintained by @LecrisUT now :)). I don't know now, but I thought it was not easy before because of lapacke that was not very popular before.

[janosh]

there's a very nice project directly from the python packaging authority PyPA) https://github.com/pypa/cibuildwheel which handles a lot of the platform-specific complexity of building wheels for every OS and Python version. i've used it on a few projects and had good experiences. i don't know if it handles all the needs of phono3py but if it wasn't tried yet, probably worth a shot

[atztogo]

Thanks, @janosh! I used it a long time ago, but back then, it would sometimes stop working unexpectedly for reasons I couldn't figure out. I often spent a day or more troubleshooting since I didn’t fully understand how it worked. Eventually, I decided, 'This isn’t really my job,' and let it go.

Since users sometimes express complaints, and software development continues to be unfairly undervalued in academia, I need to be careful not to exhaust myself to avoid losing the passion to continue scientific software development.

[LecrisUT]

Lapacke is a bit tricky and most likely I can't make it performant, but I can port the spglib build system here. I have one project to attend to this week, but I can add this ond to my todo for next week. @atztogo all ok sith refactoring the build system here?

[atztogo]

@atztogo all ok sith refactoring the build system here?

Sure, thanks. But please don't feel too obligated.

[LecrisUT]

No worries, this is my bread-and-butter and my new job at Qt is also cmake oriented.

[hrushikesh-s]

Having this would be really useful for my new atomate2 anharmonic phonons workflow

are there are blockers (technical or development time) for publishing pre-compiled wheels for phono3py to PyPI? would be great to be able to install with pip/uv

[metalcycling]

This would be great to have. We have a Ray cluster using Docker containers as nodes, and we install everything at the system level using uv pip install --system. Right now, we can't install phono3py outside of a conda environment which we want to avoid.

[metalcycling]

Also, we found a way to install phono3py using pip and/or uv.

CC=/usr/bin/gcc CXX=/usr/bin/g++ uv pip install --index-url https://pypi.anaconda.org/conda-forge/simple --extra-index-url https://pypi.org/simple phono3py phonopy h5py

[atztogo]

I made it only for linux (CIBW_SKIP: "cp39-* pp* *_i686 *musllinux*"). I am not sure if it works properly.

https://pypi.org/project/phono3py/3.11.1/#files
https://github.com/phonopy/phono3py/blob/develop/.github/workflows/wheels.yml

[janosh]

thanks so much @atztogo! 👍

just tried pip install phono3py and uv pip install phono3py. both worked on macOS 3.12.7 and 3.13.

probably worth leaving this open to track windows wheels?

[atztogo]

probably worth leaving this open to track windows wheels?

For you maybe yes. But not for me. This is a stressful job for me.

[janosh]

understood, maybe #335 helps

[atztogo]

I think this issue has been done. See https://pypi.org/project/phono3py/#files

The wheels were made by https://github.com/phonopy/phono3py/blob/develop/.github/workflows/wheels.yml

I haven't tested the packages. Since there are options for running tests in cibuildwheel, those should be specified, but I postponed. Instead, tests were only performed by

• https://github.com/phonopy/phono3py/blob/develop/.github/workflows/phono3py-pytest-macos.yml
• https://github.com/phonopy/phono3py/blob/develop/.github/workflows/phono3py-pytest-windows.yml

In conda-forge package building, those packages have been tested. conda-forge/phono3py-feedstock#100

[janosh]

wonderful! thanks a lot @atztogo 👍

i don't have a windows machine to test but the wheels work for me on macOS and Linux:

pip install -U phono3py
python -c 'import phono3py; print(phono3py.__version__)'
>>> 3.12.2