Include validate_potential_dataframe() in public API

[jan-janssen]

Summary by CodeRabbit

• New Features
  • Added a new validation function for potential dataframes, expanding the suite of potential management utilities available to users.

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[coderabbitai]

Walkthrough

A new public function validate_potential_dataframe is exposed in the pyiron_lammps package's public API by adding it to the imports and __all__ exports in __init__.py, complementing existing potential-related utility functions.

Changes

Cohort / File(s)	Summary
Public API export pyiron_lammps/__init__.py	Added validate_potential_dataframe to imports from pyiron_lammps.potential module and included in __all__ export list

Estimated code review effort

🎯 1 (Trivial) | ⏱️ ~2 minutes

Possibly related PRs

• Migrate potential interface from atomistics to pyiron_lammps #261: Introduced the validate_potential_dataframe function implementation in pyiron_lammps.potential, which this PR exposes in the public API.

Poem

🐰 A function hops into the light,
From shadows deep to public sight,
Validating potentials with care,
The API grows rich and fair! ✨

Pre-merge checks and finishing touches

✅ 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 clearly and accurately describes the main change: exposing the validate_potential_dataframe() function as part of the public API.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

✨ 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 validation

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 92.75%. Comparing base (28123d5) to head (d441de5).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #280   +/-   ##
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  Coverage   92.75%   92.75%           
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  Files           8        8           
  Lines         980      980           
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  Hits          909      909           
  Misses         71       71           

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[coderabbitai]

Actionable comments posted: 0

🧹 Nitpick comments (1)

pyiron_lammps/__init__.py (1)

8-12: Importing validate_potential_dataframe at the top level is consistent with existing potential helpers

Wiring this into the package namespace alongside get_potential_by_name / get_potential_dataframe looks good and keeps the public API coherent. One optional follow‑up (in pyiron_lammps.potential, not this file): since validate_potential_dataframe accepts both DataFrame and Series and returns a single row/series, consider updating its type hints/docstring so new users of this now‑public helper have an accurate contract.

📜 Review details

Configuration used: CodeRabbit UI

Review profile: CHILL

Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between 28123d5 and d441de5.

📒 Files selected for processing (1)

• pyiron_lammps/__init__.py (2 hunks)

🧰 Additional context used

🧬 Code graph analysis (1)

pyiron_lammps/__init__.py (1)

pyiron_lammps/potential.py (3)

• get_potential_by_name (349-355)
• get_potential_dataframe (340-346)
• validate_potential_dataframe (358-380)

⏰ Context from checks skipped due to timeout of 90000ms. You can increase the timeout in your CodeRabbit configuration to a maximum of 15 minutes (900000ms). (1)

• GitHub Check: unittest_matrix (windows-latest, 3.14)

🔇 Additional comments (1)

pyiron_lammps/__init__.py (1)

36-36: __all__ export updated correctly

Adding validate_potential_dataframe to __all__ keeps wildcard imports and API introspection in sync with the new public symbol; no issues here.