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Reference lock: polars 1.38.1 (1.38.0 runtime removed from PyPI) - #417
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The required check "reference environment (py3.12, numpy 2.2)" failed on main (scheduled run 2026-10-26) and on every PR with pip's resolution-too-deep. Cause: env/reference-environment.lock pins polars==1.38.0 and polars-runtime-32==1.38.0; upstream yanked polars 1.38.0 and removed polars-runtime-32 1.38.0 from PyPI. stk 2026.1.4.0 -> atomlite 4.5.0 -> polars had no installable version under the lock, and pip backtracked through click instead of naming that. Both pins move to the patch release 1.38.1. Checked: uv pip compile of .[agent,docs,dev,pymol] with the lock as constraints for CPython 3.12 on manylinux_2_35 x86_64. It fails on 5d7f53f (no polars-runtime-32==1.38.0) and resolves after the change (stk 2026.1.4.0, atomlite 4.5.0, polars 1.38.1).
test_start_xyz_fallback_used ran the acceptance script against a real xtb found by qm_runtime; the scheduled main run (5d7f53f) had none and ended in SystemExit 3. The test is about which file is read: a stand-in xtb now records the structure it is handed and leaves no result, and the test checks that it got opt1.xyz and that main returns 1. Passes with PATH=/usr/bin:/bin; the file: 9 passed.
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The required check reference environment (py3.12, numpy 2.2) is red on main (scheduled run today) and on every PR: pip stops with
resolution-too-deep.The cause is upstream. polars 1.38.0 was yanked, and
polars-runtime-32==1.38.0was removed from PyPI. The lock pins both, and stk → atomlite → polars has nothing installable. This change moves both pins to the patch release 1.38.1.Checked with
uv pip compile(CPython 3.12, manylinux_2_35 x86_64, the lock as constraints): it fails before the change and resolves after it.