test(surface_energy): physical bonded-slab γ gate (Al(100)) - #462
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The existing surface_energy task test guards only the plumbing on a non-physical stack of isolated Si atoms (γ correctly comes out negative for non-interacting atoms). That leaves the intercept→γ physics unguarded: a sign flip in the Fiorentini-Methfessel intercept or a wrong n_surfaces divisor would still pass. Add a @slow integration gate that runs the task on a genuinely bonded Al(100) slab thickness sweep (3/4/5 layers, Al PAW = 3 valence e⁻ to keep it cheap) and asserts γ is physical: γ > 0 and within a broad ±50% band around the known PBE Al(100) value (≈0.056–0.062 eV/Ų / 0.9–1.0 J/m²). Keeps the FM-vs-direct-subtraction identity check and a fit-consistency check against the returned sweep. Measured γ ≈ 0.070 eV/Ų (1.12 J/m²) — positive, right magnitude; no driver sign/factor bug. New file (does not touch test_surface_energy_task.py, concurrently edited by PR #455). Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_018j6BBnPtBSjkrnASSc52mT
Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_018j6BBnPtBSjkrnASSc52mT
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What
Adds
tests/integration/test_surface_energy_physical.py— a@slowintegration gate that validates the physics of thesurface_energytask on a genuinely bonded metal slab, closing a gap left by the existingtest_surface_energy_task.py(which guards only the plumbing on a non-physical stack of isolated Si atoms, whose γ is correctly negative).Why
The isolated-atom toy sweep never exercises the sign/magnitude of the intercept→γ map: a sign flip in the Fiorentini-Methfessel intercept, or a wrong
n_surfacesdivisor, would still pass every existing test. This gate runs the task on an Al(100) slab thickness sweep (3/4/5 layers, vacuum, standard periodic boundary) and asserts:[0.030, 0.100]eV/Ų around the known PBE Al(100) value (≈ 0.056–0.062 eV/Ų / 0.9–1.0 J/m²; Da Silva et al. PRB 73, 205409 (2006); Tran et al. Sci. Data 3, 160080 (2016)),Al PAW (3 valence e⁻) is used rather than the Al ONCV fixture (11 e⁻, 2s2p semicore) to keep the sweep cheap.
Result
Measured γ ≈ 0.070 eV/Ų (1.12 J/m²) on asus — positive and the right magnitude. The driver's sign and
n_surfacesfactor are correct; no bug exposed. Test passes on asus.New file only — does not touch
test_surface_energy_task.py(concurrently edited by #455).🤖 Generated with Claude Code
https://claude.ai/code/session_018j6BBnPtBSjkrnASSc52mT