SOF-8043: Gr/Ni(111) registry and work of adhesion — Specific Example - #364

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feature/SOF-8043

Sep 15, 2026

Commits on Sep 1, 2026

SOF-8043: add Gr/Ni(111) registry and separation simulation notebook

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ddae395
SOF-8043: fix review findings in the Gr/Ni(111) simulation notebook

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00bbfe6
SOF-8043: correct the bridge registry and the reference-job settings

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38a8e82
SOF-8043: ground every calculation parameter in physics, the paper, or a default

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173996c

Commits on Sep 2, 2026

SOF-8043: reproduce the published protocol — relaxation, work of adhesion, LDA

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1e9aed7

Commits on Sep 3, 2026

SOF-8043: break up the walls of code

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5010c45
SOF-8043: film shifts as site steps, per VB

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463ef44
SOF-8043: state decisions, drop the explanations

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875ac30

Commits on Sep 6, 2026

Add reusable surface, relaxation, energetics, interface and compute helpers

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09b9e37

Commits on Sep 11, 2026

Commits on Sep 12, 2026

Apply re-review of 768f1f90: two comment trims, one buckling-verdict scope fix
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910e5ce
Extract notebook-defined helpers into notebooks_utils

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bf0f5c1
Fix review of bf0f5c11: IPython-free label_interface_parts, relaxed-Ni site map

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a91f239
Lazy-import label_interface_parts in notebooks_utils.material

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a11f213
Drop the material.py facade for label_interface_parts

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870a918
Rename test_material.py to test_material_interface.py

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e8f82cb
Give the DFT-tier relaxation a full node and a longer time limit

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41950ff
Replace pass/fail verdicts with a plain comparison table

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7161a20
Fix the structure notebook's dead plotting import

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d2904bc

Commits on Sep 13, 2026

Match made#298's SurfaceSiteAnalyzer API change (crystal by default)

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36205e2
Use branch-local neighbors when accepting a bracketed minimum

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0b5c105

Commits on Sep 14, 2026

Commits on Sep 15, 2026