25959662660
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Ran 16 May 2026 10:40AM UTC

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Committed 16 May 2026 10:30AM UTC coverage: 90.106%. Remained the same

Build # 25959662660

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Commit Message

docs(notebooks): free-energy of fcc Cu with calphy + GRACE inline (#51)

Switches the demo from Al/EMT to Cu/EMT throughout so the calphy section
fits cleanly in the composite, and wires the calphy step to the local
GRACE-enabled LAMMPS build (/home/liger/lammps/build-calphy/lmp with
ML-PACE + EXTRA-FIX) and GRACE-1L-OAM via `pair_style grace`.

The composite is now a 2-panel plot:
- Left: absolute F(T) — visually surfaces the EMT (phonon-only, ~0 eV/atom)
  vs GRACE (absolute, ~-4 eV/atom) reference-scale offset.
- Right: ΔF(T) anchored at T_ref = 300 K — direct side-by-side comparison
  of how each method tracks the temperature dependence. At 200-800 K for
  Cu, harmonic and QHA overlap (Cu is largely harmonic in this range),
  dynaphopy T-grid sits slightly above, calphy TI has the steepest slope
  (full anharmonicity).

Executed end-to-end (~17 min wall) in the calphy mamba env with phonopy +
dynaphopy + calphy + GRACE all available. F(T) reported:
- harmonic(300 K)  = -0.010 eV/atom (phonon contribution only)
- QHA(300 K)       = -0.035 eV/atom
- dynaphopy(300 K) = +0.027 eV/atom (renormalised)
- calphy/GRACE     = -4.185 eV/atom (absolute, 15 001 sweep points
                     across [200, 800] K)

Co-authored-by: Han Mai <ligerzerof@gmail.com>
Co-authored-by: Claude Opus 4.7 (1M context) <noreply@anthropic.com>

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ID	Job ID	Ran	Files	Coverage
1	25959662660.1	16 May 2026 10:40AM UTC	55	90.11	GitHub Action Run

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