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Upstream ships py3-tagged wheels that are platform-specific fat wheels: no CPython C-API extensions (no Python.h anywhere in pyscf/lib), just CMake-built shared libraries (own code, libcint, libxc, xcfun) loaded via ctypes, so one build serves every interpreter, matching upstream's own aarch64/x86_64 Linux wheel jobs. libcint's x86 SIMD file (gout2e_simd.c) is not wired into its build; pyscf's own C sources gate every x86-specific flag behind a compiler check, so nothing here is riscv64-blocking. Bundles LICENSE files for libcint (Apache-2.0), libxc/xcfun (MPL-2.0) and OpenBLAS (BSD), none of which upstream's own official wheels carry despite linking all four. ENABLE_SMD is left off (matching upstream's own macOS build), which also keeps pyscf's own GPLv3-licensed MNSOL solvent code (pyscf/lib/solvent) out of the wheel.
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/work/pyscf still holds pyscf.egg-info from the --no-clean pip wheel build step. python -c puts cwd on sys.path[0], so importlib.metadata resolves that stale egg-info (no licenses/ subdirectory) instead of the installed wheel, and the licence assertion sees an empty set. Move the check after the cd /tmp the later import pyscf smoke test already relies on for the same reason.
pytest's --import-mode=importlib still imports a nested test's ancestor packages straight from the checkout's __init__.py by walking up the filesystem, bypassing the installed wheel (gotcha 616). The checkout's unrepaired .so then fails to find libopenblas.so.0, aborting pyscf/lib/__init__.py partway through and cascading into 336 unrelated-looking AttributeErrors. Fix by moving /work/pyscf/pyscf to /work/pyscf/pyscf-src right before the pytest invocation and repointing the collection target and --ignore= globs at the new path, the same approach gotcha 148 already uses.
…ling module not part of the installed wheel grad/test/test_ucasci.py does `from pyscf.grad.test.test_casci import _check_fd_grad`, relying on pyscf.grad.test being an importable package - which it is when running against the in-place checkout, but the installed wheel (which the collected tests otherwise correctly exercise per gotcha 616) does not ship its own test suite as an importable subpackage.
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Generated by Claude Code |
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Correction to my earlier comment here: that was a misdiagnosis. The job wasn't a dead/hung runner - it was making genuine progress through pytest the whole time and got cancelled by hitting its own Two separate problems, not one:
Given a rebuild here costs ~14h for an uncertain result, I'm not re-running blindly a third time. Next step for whoever picks this up: rerun with Generated by Claude Code |
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Run 36691144536 attempt 2 was not superseded or cancelled by hand: the build job hit its own timeout-minutes: 720 exactly 12h after it started (17:02:49Z -> 05:03:05Z), with pytest still making steady progress at 88% of the suite. The wheel build takes 3-4h on the riscv64 runner and the test suite (upstream's linux-build-aarch64 CI selection, single-threaded) needs roughly 10h on top, so the job cannot fit in 720 minutes. 1440 is the ceiling the repo's other long single-job builds use. Also drop -q: it hides test names until the final summary, which the timeout cut off, so the ~14 failures already visible in that run could not be identified. Default verbosity prints each test file as it runs, as upstream's own pytest invocation does.
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pyscf2.14.0Compiles pyscf's own CMake-built libraries plus libcint, libxc and xcfun (fetched at build time), all loaded via ctypes with no CPython C-API extensions, so upstream's own wheels are
py3-none-<platform>and one build serves every interpreter. Upstream publishes no riscv64 wheel.Mirrors upstream's own
release-pypi-aarch64job.Differs from upstream
ENABLE_SMD=OFFinstead of upstream's Linux-jobON- keeps pyscf's own GPLv3 MNSOL solvent code out of the wheel.Matrix: single build (
py3-none), no interpreter matrix.Testing
pyscf/adc,pyscf/pbc/df,pyscf/pbc/cc), pluspyscf/solventsinceENABLE_SMDis off.License: wheel bundles libcint (Apache-2.0), libxc/xcfun (MPL-2.0) and OpenBLAS (BSD); upstream ships no licence text for any of them, so the build adds it.
Built on cp312.