fix: relax atol and rtol value of padding atoms UT
#4892
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📝 WalkthroughWalkthroughLoosened numerical tolerances in a test: increased absolute tolerance, introduced relative tolerance, and applied both in assert_allclose comparisons within a single test case. Changes
Estimated code review effort🎯 1 (Trivial) | ⏱️ ~3 minutes Suggested labels
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source/tests/pt/test_padding_atoms.py (3)
52-53: Relaxed tolerances look reasonable; add a brief rationale comment for future maintainersGiven the observed max abs≈2e-8 and rel≈6.5e-7,
atol=1e-6andrtol=1e-5provide a small, sane margin (andrtolaligns with torch.allclose defaults). Add a comment so the change isn’t “tightened back” in future refactors.Apply this diff to document the rationale:
self.rcut_smth = 0.4 - self.atol = 1e-6 - self.rtol = 1e-5 + # NOTE: Relax tolerances to deflake occasional PyTorch backend numeric drift. + # Observed maxima: abs~2e-8, rel~6.5e-7; keep a small margin suitable for float32 (see PR #4892). + self.atol = 1e-6 + self.rtol = 1e-5
79-84: Improve diagnostics: include an error message for the “intensive” checkAdding
err_msgwill make failures more actionable without changing behavior.np.testing.assert_allclose( to_numpy_array(result[var_name].cpu().detach()), np.mean(to_numpy_array(result[f"atom_{var_name}"].cpu().detach()), axis=1), atol=self.atol, - rtol=self.rtol, + rtol=self.rtol, + err_msg=f"intensive property mismatch for '{var_name}'", )
106-111: Improve diagnostics: include padding_atoms in the assertion messageWhen this assert fails, knowing which
padding_atomscaused it greatly speeds up triage.np.testing.assert_allclose( to_numpy_array(result[var_name].cpu().detach()), to_numpy_array(result_padding[var_name].cpu().detach()), atol=self.atol, - rtol=self.rtol, + rtol=self.rtol, + err_msg=f"padding invariance mismatch for '{var_name}' with padding_atoms={padding_atoms}", )
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## devel #4892 +/- ##
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- Coverage 84.29% 84.29% -0.01%
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Lines 68665 68666 +1
Branches 3573 3573
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Aug 15, 2025
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Dec 17, 2025
…4892) The UT of padding atoms(pytorch backend) sometimes fails like: ``` Mismatched elements: 1 / 2 (50%) Max absolute difference among violations: 1.97471693e-08 Max relative difference among violations: 6.45619919e-07 ACTUAL: array([[-0.236542], [ 0.030586]]) DESIRED: array([[-0.236542], [ 0.030586]]) = 1 failed, 15442 passed, 4135 skipped, 97877 deselected, 224 warnings in 2825.25s (0:47:05) = ``` <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Tests** - Adjusted numerical comparison assertions to use both absolute and relative tolerances in padding-related tests. - Aligns checks between computed results and references, improving resilience to minor floating-point variation. - Reduces intermittent test failures across environments and dependency versions. - No impact on features, performance, or user workflows. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
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The UT of padding atoms(pytorch backend) sometimes fails like:
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