update: pass material to BS

[VsevolodX]

Summary by CodeRabbit

• New Features
  • Visualizations for band structure and density of states now include contextual material information alongside the plots.
• Documentation / UI
  • Renamed a display label to "N-doped Graphene (structure)" for clearer presentation in the 0D substitution section.

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ℹ️ Recent review info

⚙️ Run configuration

Configuration used: defaults

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Run ID: 8dc4e046-bcce-44ee-bcaa-b087cb0de0c2

📥 Commits

Reviewing files that changed from the base of the PR and between 421726c and 1dafa46.

📒 Files selected for processing (1)

• other/materials_designer/specific_examples/Introduction.ipynb

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📝 Walkthrough

Walkthrough

Three notebooks in the materials_designer module now pass the material's serialized data via an extra_config argument to visualize_properties() calls, adding material context to visualizations without changing control flow.

Changes

Cohort / File(s)	Summary
Specific Examples other/materials_designer/specific_examples/defect_point_substitution_graphene_simulation.ipynb	Extended visualize_properties(...) call to include extra_config={"material": material.to_dict()} for band structure visualization.
Workflows other/materials_designer/workflows/band_structure.ipynb, other/materials_designer/workflows/band_structure_hse.ipynb	Extended visualize_properties(...) calls to pass extra_config={"material": material.to_dict()} for DOS and HSE band structure visualizations.
Docs / Text other/materials_designer/specific_examples/Introduction.ipynb	Updated display text: "N Substitution in Graphene (structure)" → "N-doped Graphene (structure)".

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

• (1) Feature/SOF-7859 Update: specific example BS of Gr + N #273: Related changes to visualize_properties behavior/filtering that affect how extra_config is consumed.
• (3) Feature/sof-7847 BS NB #274: Modifies the same notebooks and visualization callsites to align with new extra_config usage.
• (4) Feature/SOF-7846 update: Adjust Band Gap NB #276: Updates calls to the visualization API to include configuration payloads, closely related to these edits.

Suggested reviewers

• timurbazhirov

Poem

🐰✨ I hop through notebooks, adding context light,
I tuck material bits into each plotted sight,
Band curves and DOS now hum with lore,
A rabbit’s tweak makes views mean more,
Hooray — the visuals bloom in gentle byte.

🚥 Pre-merge checks | ✅ 3

✅ Passed checks (3 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title 'update: pass material to BS' directly relates to the main changes across all modified files, which consistently add material data to visualization calls via extra_config parameter.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

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✨ Finishing Touches

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other/materials_designer/specific_examples/Introduction.ipynb

Unexpected end of JSON input

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🧹 Nitpick comments (1)

other/materials_designer/workflows/band_structure.ipynb (1)

639-641: Consider adding extra_config to the Band Structure visualization as well.

The DOS visualization at line 641 now receives the material context via extra_config, but the Band Structure visualization at line 621 does not. Given the PR title "pass material to BS" (Band Structure), this may be an oversight.

For consistency, consider updating line 621:

visualize_properties(band_structure_data, title="Band Structure", extra_config={"material":material.to_dict()})

🤖 Prompt for AI Agents

Verify each finding against the current code and only fix it if needed.

In `@other/materials_designer/workflows/band_structure.ipynb` around lines 639 -
641, The Band Structure call to visualize_properties is missing the material
context; update the visualize_properties invocation that passes
band_structure_data (the one executed when CALCULATION_TYPE ==
"band_structure_dos" or when creating the band structure visualization) to
include extra_config={"material": material.to_dict()} so it matches the DOS call
and supplies material context to the Band Structure visualization.

🤖 Prompt for all review comments with AI agents

Verify each finding against the current code and only fix it if needed.

Nitpick comments:
In `@other/materials_designer/workflows/band_structure.ipynb`:
- Around line 639-641: The Band Structure call to visualize_properties is
missing the material context; update the visualize_properties invocation that
passes band_structure_data (the one executed when CALCULATION_TYPE ==
"band_structure_dos" or when creating the band structure visualization) to
include extra_config={"material": material.to_dict()} so it matches the DOS call
and supplies material context to the Band Structure visualization.

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ℹ️ Review info

⚙️ Run configuration

Configuration used: defaults

Review profile: CHILL

Plan: Pro

Run ID: 34c4ef83-82c8-4411-a647-a0452da849d6

📥 Commits

Reviewing files that changed from the base of the PR and between 3da8519 and 421726c.

📒 Files selected for processing (3)

• other/materials_designer/specific_examples/defect_point_substitution_graphene_simulation.ipynb
• other/materials_designer/workflows/band_structure.ipynb
• other/materials_designer/workflows/band_structure_hse.ipynb