Migrate CI/CD to NWChemEx org, master branch, real PyPI - #14
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Retarget cmake/get_nwx_cmake.cmake and pyproject.toml's build-system dependency to ryanmrichard/NWXCMake@build_overhaul. Switch pull_request and merge workflows from NWChemEx/.github + test_nwx_library.yaml to ryanmrichard/.github + test_nwx_cmake_build.yaml, trigger on build_overhaul instead of master, and add the platform_matrix -> build_pypi_dist -> deploy_to_pypi job chain (TestPyPI), matching the pattern already validated on simde/chemist/tensorwrapper/chemcache/ integrals/scf. NUX only transitively needs MPI/Boost (via simde), no BLAS/Eigen/OpenMP. Add tests/python/conftest.py with the session-scoped RuntimeView fixture needed for MPI init/finalize across pytest modules. Delete tests/python/test_nux.py: an orphaned helper module (imports chemist, defines nucleus-building helpers) never referenced by any other test file or wired into CMake test targets.
…gration_tests/test_nux Both directories share the basename 'test_nux' with no unique package root above them, so pytest's default (prepend) import mode collides on the dotted module name 'test_nux.test_plugin' for both, breaking test collection entirely. importlib mode identifies modules by file path instead, sidestepping the collision without renaming anything.
…ystem MPI on Linux, exact-soname auditwheel exclude)
The CTest/pytest infrastructure (nwx_python_test macro, the run_integration_tests.py runner) already existed but was never registered with CMake or enabled in CI -- it only ever "ran" as an incidental side effect of bare-pytest auto-discovery. Register it behind -DINTEGRATION_TESTING=ON the same way SCF does.
- Repoint all ryanmrichard/.github references to NWChemEx/.github - Flip merge.yaml/pull_request.yaml triggers from build_overhaul to master - Drop TestPyPI repository-url/extra_index_url, publish to real PyPI - Repoint get_nwx_cmake.cmake at NWChemEx/NWXCMake - Pin sibling deps to published PyPI floors instead of git URLs
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🚀 [bumpr] Bumped! |
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Part of the ecosystem-wide build/CI migration (see NWXCMake, PluginPlay, Chemist, SimDE, ChemCache).
ryanmrichard/.githubreferences toNWChemEx/.githubmerge.yaml/pull_request.yamltriggers frombuild_overhaultomasterrepository-url/extra_index_url, publish to real PyPIget_nwx_cmake.cmakeatNWChemEx/NWXCMakenwxcmake,simde) to published PyPI floors instead of git URLs