25963104250
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Ran 16 May 2026 01:35PM UTC

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Committed 16 May 2026 01:26PM UTC coverage: 90.079% (-0.03%) from 90.106%

Build # 25963104250

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push

github

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web-flow

Commit Message

fix(grand_canonical_gb): correct gb_energy formula for ASE engines (#53)

The ported gb_energy() carried GRIP's (E_total - n_mask*E_coh) / area
formulation, which only works when the calculator provides per-atom
energy decomposition (LAMMPS-native). Under any ASE engine the full
slab energy was summed against a partial atom mask, producing
non-physical negative excess that clamped to 100 J/m² every iteration.

Switch to the standard pyiron_workflow_atomistics convention (matches
physics.grain_boundary.get_GB_energy):

    Egb = (E_total - N*E_coh) / (2 * area) * 16.021766

where N is the total atom count and the factor of 2 accounts for the
two equivalent GB planes in a periodic bicrystal.

- gb_energy()'s n_gb_atoms parameter is renamed to n_atoms to reflect
  the new semantics.
- Drop the now-unused _count_atoms_in_gb_region helper.
- Update / extend energy tests; add a test pinning the convention
  against the inline formula.
- CHANGELOG 0.0.11 entry.

Verified on Al + EAM(Al-Fe.eam.fs) Σ3<110> tilt boundary: lowest Egb
now 0.18 J/m² (down from the spurious clamp value). 72/72 GCO unit +
integration tests pass.

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

Coverage Stats

3305 of 3669 relevant lines covered (90.08%)

0.9 hits per line

Coverage Regressions

Lines	Coverage	∆	File
10	88.66	-1.06%	physics/grand_canonical_gb.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	25963104250.1	16 May 2026 01:35PM UTC	55	90.08	GitHub Action Run

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