Phonopy fix density of states plot

[jan-janssen]

Summary by CodeRabbit

• Refactor
  • Optimized internal data handling in phonon density of states visualization to reduce unnecessary data structure overhead. No changes to user-facing functionality or behavior.

[coderabbitai]

Walkthrough

The plot_dos function in the phonons helper module was refactored to remove single-element tuple wrapping from dos_energies and dos_total variable assignments, passing arrays directly to axis.plot for simplified handling.

Changes

Cohort / File(s)	Summary
Tuple Unwrapping in DOS Plotting atomistics/workflows/phonons/helper.py	Removed single-element tuple indirection from dos_energies and dos_total assignments in plot_dos function, passing arrays directly to plotting methods instead

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~5 minutes

• Simple structural refactor with no behavioral changes
• Single function modification in a localized scope
• Verify that array-direct passing maintains plot output consistency

Poem

🐰 A tuple unwrapped, arrays now free,
DOS plots simpler, clean as can be!
No indirection, just data so bright,
Phonons still phononing—everything right! 🎵

Pre-merge checks and finishing touches

✅ Passed checks (2 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title 'Phonopy fix density of states plot' directly describes the main change - fixing a density of states plotting function in the phonon workflow helper module.

✨ Finishing touches

• 📝 Generate docstrings

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Post copyable unit tests in a comment
• Commit unit tests in branch phonopy_plot

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📥 Commits

Reviewing files that changed from the base of the PR and between d15e17c and 8ad8c0c.

📒 Files selected for processing (1)

• atomistics/workflows/phonons/helper.py (1 hunks)

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🔇 Additional comments (1)

atomistics/workflows/phonons/helper.py (1)

468-469: LGTM! Correct fix for matplotlib plotting.

Removing the single-element tuple wrapping is the right approach. Matplotlib's axis.plot() expects arrays directly, not tuples containing arrays, so this change ensures the DOS data is plotted correctly.

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[codecov]

Codecov Report

❌ Patch coverage is 0% with 2 lines in your changes missing coverage. Please review.
✅ Project coverage is 85.46%. Comparing base (5684ac5) to head (8ad8c0c).
⚠️ Report is 4 commits behind head on main.

Files with missing lines	Patch %	Lines
atomistics/workflows/phonons/helper.py	0.00%	2 Missing ⚠️

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #582   +/-   ##
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  Coverage   85.46%   85.46%           
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  Files          43       43           
  Lines        2545     2545           
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  Hits         2175     2175           
  Misses        370      370           

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