Migrate CI and dependencies from ryanmrichard to NWChemEx - #160
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…cmake_build Fork-test-only commit: points merge.yaml/pull_request.yaml at the ryanmrichard/.github fork's reusable workflows instead of the real NWChemEx/.github, triggers off build_overhaul (this fork's working branch), and swaps the older test_nwx_library job for test_nwx_cmake_build with Python tests enabled. Also retargets the NWXCMake FetchContent fallback to ryanmrichard/NWXCMake, since the nwx_set_version refactor this branch needs only exists there. Adds tests/python/conftest.py with a session-scoped RuntimeView fixture so the reusable action's standalone `pytest -v` step works: today these tests only run safely through a hand-rolled aggregator script (test_parallelzone.py) that holds one RuntimeView alive across the whole unittest run; without an equivalent for plain pytest, MPI would be finalized after the first test module and every module after it would fail to re-initialize it.
high_resolution_clock isn't guaranteed to actually be high-resolution (it's often just an alias for system_clock), so wall_time.count() > 0 failed deterministically on the macos-14/gcc-14 CI leg for a near-instant lambda call. steady_clock is the portable choice for measuring elapsed durations.
Switching to steady_clock didn't fix the macos-14/gcc-14 CI failure: the timed lambda call is fast enough to measure as 0 ticks even on a nanosecond-typed clock, since actual OS timer resolution can be coarser than the type suggests. Non-negativity is the only portable invariant for a near-instant operation's elapsed time.
…o fork Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
… publishing) Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
…ontainers Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
…-utilities) Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com>
…'s ambient MPI ABI)
…ystem MPI on Linux)
…exclude (glob patterns don't work on cibuildwheel v2.22.0's pinned auditwheel 6.1.0)
Repoints this repo's workflows at NWChemEx/.github (landed in NWChemEx/.github#187) instead of the ryanmrichard fork they were developed against, and switches merge.yaml's and pull_request.yaml's branch triggers from build_overhaul to master now that master is the ecosystem's working branch. Drops the test.pypi.org extra_index_url and repository-url overrides -- this repo's runtime dependencies (nwxcmake, utilities) are both now on real PyPI, so a merge to master can publish nwchemex-parallelzone there directly (trusted publisher registered). get_nwx_cmake.cmake's FetchContent fallback and pyproject.toml's runtime dependencies both repoint at NWChemEx/NWXCMake and NWChemEx/Utilities, switching the latter two from git+ dependencies to published floors (nwchemex-nwxcmake>=0.1.0, nwchemex-utilities>=0.1.45).
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🚀 [bumpr] Bumped! |
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Summary
ryanmrichardfork'sbuild_overhaulbranch (26 commits ahead of the org's ownbuild_overhaul) intoNWChemEx/ParallelZone:build_overhaul..github/workflows/{merge,pull_request,nightly}.yamlfromryanmrichard/.githubtoNWChemEx/.github(landed in Land the build/CI overhaul's shared workflows and actions .github#187), and switchesmerge.yaml's andpull_request.yaml's branch triggers frombuild_overhaultomaster--masteris now the ecosystem's working branch.test.pypi.orgextra_index_url/repository-urloverrides -- this repo's runtime dependencies (nwxcmake, utilities) are both now on real PyPI, so a merge tomastercan publishnwchemex-parallelzonethere directly (trusted publisher registered).cmake/get_nwx_cmake.cmake's FetchContent fallback andpyproject.toml's runtime dependencies atNWChemEx/NWXCMakeandNWChemEx/Utilities, switching the latter two fromgit+dependencies to published floors (nwchemex-nwxcmake>=0.1.0,nwchemex-utilities>=0.1.45).Part of the ecosystem-wide migration off the
ryanmrichardpersonal fork/account. Note: #145 is an existing, unrelated feature PR againstmaster-- it will likely need a rebase once this merges, sincemasteris about to change substantially. Flagging it here rather than touching it myself.Test plan
NWChemEx/.githubreusable workflows)nwchemex-parallelzonepublishes to PyPI on merge, floored correctly againstnwchemex-nwxcmake>=0.1.0andnwchemex-utilities>=0.1.45