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Build # 29878514518

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push

github

Committed by web-flow

Commit Message

feat(melting): across-the-table polymorph scan (discover the pre-melt phase) (#83)

The single-phase macro fixes the solid phase up front, but a potential's melting
point is a property of its own free-energy landscape: the relevant pre-melt solid
is whichever polymorph that potential makes most stable just below melting, and
that varies per element AND per potential. Discover it instead of imposing it.

melting_point_scan screens every candidate polymorph with the cheap Step-1
superheating bisection (screen_phase: build -> cell-relax -> Step 1), ranks by the
estimate, refines the top n_refine survivors with the full coexistence loop, and
reports Tm = max over them plus the selected phase and runner-up gap. Seeding a
metastable phase is self-correcting: it transforms during equilibration (caught by
CNA) or yields a lower Tm that max discards. No TI/free-energy stage — redundant
where Step 1 already screens and fragile on anharmonically-stabilised high-T bcc.

- screen.py: melting_point_scan, screen_phase, selection helpers
- structures.py: estimate_lattice_constant (seed a for non-reference phases)
- inputs.py: candidate_phases, n_refine; outputs.py: PhaseScreenRecord, MeltingScanResult
- study.py: single-phase macro refactored to reuse screen_phase
- scripts/meltingpoint.py --scan; design-doc addendum
- 9 unit tests (pure logic) + 1 slow EMT integration test

Co-authored-by: Claude Opus 4.8 <noreply@anthropic.com>

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