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pyiron / pyiron_workflow_atomistics / 25966246404
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DEFAULT BRANCH: main
Ran 16 May 2026 04:01PM UTC
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Files 55
Run time 1min
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16 May 2026 03:52PM UTC coverage: 90.079%. Remained the same
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docs(notebooks): add grand_canonical_gb_example.ipynb (#56)

Demonstrates the gco_search workflow on an Al FCC Σ3<110> tilt boundary
under EAM(Al-Fe.eam.fs), modeled on pure_grain_boundary_study.ipynb in
the same folder. Covers: minimize-engine setup, in-situ bulk-cohesive
reference, build_bicrystal_slabs, GCOConfig knobs, gco_search, and the
Egb-vs-n plot.

Outputs included (10 iters, lowest Egb ≈ 0.185 J/m²). Total file size
153 KB.

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

3305 of 3669 relevant lines covered (90.08%)

0.9 hits per line

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1 25966246404.1 16 May 2026 04:01PM UTC 55
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