fix: pass material at the two remaining PointsGridDataProvider call sites

[VsevolodX]

SOF-7990 made KPPRA and the reciprocal vector ratios derive from the material rather than assume a single atom, so constructing PointsGridDataProvider with dimensions but no material now raises.

Two call sites were missed in #357:

• workflows/neb.ipynb — builds a k-grid whenever NEB_KGRID is set, and it defaults to [1, 1, 1], so the branch always runs. Uses saved_materials[0], the initial image of the path.
• specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb — builds one grid per entry in MATERIALS. Uses materials[name], the loaded material for that entry.

Verified against published mat3ra-wode==2026.8.26.post1: the old form raises KPPRA and reciprocal vector ratios come from material=<mat3ra.made.Material>; the new form returns gridMetricValue=2, reciprocalVectorRatios=[1.0, 1.0, 1.0] for 2-atom Si.

A repo-wide sweep now shows every PointsGridDataProvider( call passing material=.

🤖 Generated with Claude Code

Summary by CodeRabbit

• Bug Fixes
  • Improved k-grid setup across simulation workflows by associating generated grid data with the correct material.
  • Updated bilayer lattice and NEB workflows for more reliable material-specific calculations.

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📥 Commits

Reviewing files that changed from the base of the PR and between 086b276 and 2f86829.

📒 Files selected for processing (2)

• other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb
• other/materials_designer/workflows/neb.ipynb

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📝 Walkthrough

Walkthrough

The bilayer example and NEB workflow now pass material objects to PointsGridDataProvider when they create k-grid context data.

Changes

Material-aware k-grid setup

Layer / File(s)	Summary
Pass materials to k-grid providers other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb, other/materials_designer/workflows/neb.ipynb	The bilayer example passes materials[name]. The NEB workflow passes saved_materials[0] to PointsGridDataProvider.

Estimated code review effort: 1 (Trivial) | ~5 minutes

Merge Risk: ⚪ Minimal · up to 2f868

The change updates two notebook call sites to provide the required material when constructing k-grid providers. It is localized and merge-ready after normal checks and review, with no actionable merge-blocking risk remaining.

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly and concisely describes the main change: passing material data at the two remaining PointsGridDataProvider call sites.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check. Docstring coverage is scoped to functions touched by this diff. Analyzed 0 functions across 0…
Linked Issues check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check	✅ Passed	Check skipped because no linked issues were found for this pull request.

Full details: Docstring Coverage

Explanation

No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check. Docstring coverage is scoped to functions touched by this diff. Analyzed 0 functions across 0 files. (2 skipped: 2 unsupported.)

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Commit unit tests in branch fix/SOF-7990-missed-kgrid-call-sites

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