Bug fix for constraints

[jan-janssen]

Summary by CodeRabbit

Release Notes

• Bug Fixes

  • Fixed plane constraint handling in the ASE interface to properly support constraint directions with diagonal components.

• Tests

  • Added comprehensive test coverage for plane constraints across all individual and combined directional configurations.

_{✏️ Tip: You can customize this high-level summary in your review settings.}

[coderabbitai]

Walkthrough

The pull request relaxes validation constraints in the get_fixed_atom_boolean_vector function to accept direction vectors with 1/√2 values for "FixedPlane" constraints. Correspondingly, test coverage is expanded with multiple test variants covering different constraint axis combinations (x, y, z, xy, xz, yz) to validate the updated behavior across various configurations.

Changes

Cohort / File(s)	Summary
Constraint validation relaxation src/pylammpsmpi/wrapper/ase.py	Modified conditional check for "FixedPlane" constraints to accept direction vectors containing 1/√2 values in addition to 0 and 1
Test coverage expansion tests/test_ase_interface.py	Renamed existing test to test_selective_dynamics_mixed_calcmd_x and added 6 new test methods (test_selective_dynamics_mixed_calcmd_y/z, test_selective_dynamics_calcmd_xy/xz/yz) covering constraint combinations across different axes

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~12 minutes

• Primary code change is a single conditional modification to relax validation constraints
• Test expansion follows a consistent pattern across multiple axis configurations
• Each new test variant requires verification of expected behavior for its specific axis combination

Possibly related PRs

• pylammpsmpi#364: Both PRs directly interact with the get_fixed_atom_boolean_vector function in the ASE wrapper, with this PR loosening validation and the related PR adding comprehensive test coverage for the constraint handler.

Poem

🐰 Constraints now bend with √2's grace,
Tests stretch across each axis place,
X and Y and Z align,
Planes fixed with validation fine,
Coverage blooms—constraints refined! ✨

Pre-merge checks and finishing touches

❌ Failed checks (1 warning, 1 inconclusive)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 0.00% which is insufficient. The required threshold is 80.00%.	You can run @coderabbitai generate docstrings to improve docstring coverage.
Title check	❓ Inconclusive	The title 'Bug fix for constraints' is vague and generic, lacking specific details about which constraint bug is being fixed or what the actual issue is.	Consider using a more descriptive title that specifies the constraint issue being addressed, such as 'Fix FixedPlane constraint direction vector validation' or similar.

✅ Passed checks (1 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.

✨ 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 constraint

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📜 Recent review details

Configuration used: CodeRabbit UI

Review profile: CHILL

Plan: Pro

📥 Commits

Reviewing files that changed from the base of the PR and between 06d3fe2 and 774f3b6.

📒 Files selected for processing (2)

• src/pylammpsmpi/wrapper/ase.py (1 hunks)
• tests/test_ase_interface.py (2 hunks)

🧰 Additional context used

🧬 Code graph analysis (1)

tests/test_ase_interface.py (1)

src/pylammpsmpi/wrapper/ase.py (1)

• set_selective_dynamics (582-658)

⏰ 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). (6)

• GitHub Check: unittest_openmpi (3.12)
• GitHub Check: unittest_openmpi (3.13)
• GitHub Check: unittest_mpich_mac
• GitHub Check: unittest_openmpi (3.11)
• GitHub Check: unittest_openmpi_mac
• GitHub Check: coverage

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 87.88%. Comparing base (d1cf756) to head (774f3b6).
⚠️ Report is 2 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #403      +/-   ##
==========================================
+ Coverage   85.41%   87.88%   +2.47%     
==========================================
  Files           7        7              
  Lines         809      809              
==========================================
+ Hits          691      711      +20     
+ Misses        118       98      -20     

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