Python bindings - #11
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ryanmrichard
marked this pull request as ready for review
April 7, 2026 21:03
ryanmrichard
marked this pull request as draft
April 7, 2026 21:03
BUILD_PYBIND11_BINDINGS=ON and BUILD_TESTING=OFF just restate the CMake option() defaults in set_default_nwx_options.cmake; the Release/Debug build type is now decided there too, based on DEVELOPER_SETUP.
PyPI trusted publishing can't authenticate a job whose job_workflow_ref points at a reusable workflow; deploy_to_pypi must be called directly from a job defined in this repo's own workflow file. deploy_nwx_pypi.yaml has been removed from .github for this reason.
pypa/gh-action-pypi-publish refuses to run on non-Linux runners
("This action is only able to run under GNU/Linux environments"),
confirmed live via fork testing on the macos-14 leg. Each matrix leg
now only builds and uploads its wheel as an artifact; a separate
ubuntu-only job downloads all of them and does the single actual
PyPI upload.
nwchemex-nwxcmake is now published to PyPI (0.1.0), so this can drop the git+ dependency on the ryanmrichard fork it was originally developed against -- this repo's CI/CMake config already pointed at NWChemEx, this was the one remaining reference.
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🚀 [bumpr] Bumped! |
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Description
This PR starts stub Python bindings and more importantly tests packaging with pip and PyPI.
TODOs
See if this can be used downstream.