Remove mode argument

[jan-janssen]

Summary by CodeRabbit

• Refactor
  • Simplified the initialization of LammpsLibrary by removing the need to specify the mode parameter.
• Tests
  • Updated all test cases to instantiate LammpsLibrary without the mode argument, ensuring compatibility with the new initialization method.

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Walkthrough

The changes remove the mode parameter from the LammpsLibrary class constructor and all its usages across the codebase, including tests and example notebooks. The constructor and related calls now only specify the cores argument, simplifying the interface and eliminating the mode concept from both implementation and usage.

Changes

Cohort / File(s)	Change Summary
Notebook Example Update notebooks/lammps_local.ipynb	Removed mode="local" argument from LammpsLibrary instantiation; reset execution count for the affected cell.
Constructor Simplification pylammpsmpi/wrapper/extended.py	Removed mode parameter and attribute from LammpsLibrary constructor, simplifying its signature and state.
Test Suite Updates tests/test_ase_interface.py, tests/test_exception.py, tests/test_pylammpsmpi_local.py	Removed all usages of mode="local" in LammpsLibrary instantiations across tests; no other logic changed.

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~8 minutes

Poem

A hop, a skip, a mode removed,
The codebase lighter, gently improved.
No more "local" in our calls,
Just simple cores within the walls.
With every test and doc in sync,
The rabbits cheer and softly wink! 🐇✨

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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 677973d and 944b5d0.

📒 Files selected for processing (5)

• notebooks/lammps_local.ipynb (1 hunks)
• pylammpsmpi/wrapper/extended.py (0 hunks)
• tests/test_ase_interface.py (6 hunks)
• tests/test_exception.py (1 hunks)
• tests/test_pylammpsmpi_local.py (1 hunks)

💤 Files with no reviewable changes (1)

• pylammpsmpi/wrapper/extended.py

🧰 Additional context used

🧬 Code Graph Analysis (3)

tests/test_pylammpsmpi_local.py (1)

pylammpsmpi/wrapper/extended.py (1)

• LammpsLibrary (239-325)

tests/test_ase_interface.py (1)

pylammpsmpi/wrapper/extended.py (1)

• LammpsLibrary (239-325)

tests/test_exception.py (1)

pylammpsmpi/wrapper/extended.py (1)

• LammpsLibrary (239-325)

🪛 Ruff (0.12.2)

notebooks/lammps_local.ipynb

38-38: Found useless expression. Either assign it to a variable or remove it.

(B018)

🔇 Additional comments (6)

notebooks/lammps_local.ipynb (1)

37-42: LGTM! Correctly updated for the new constructor signature.

The removal of mode="local" aligns perfectly with the updated LammpsLibrary constructor that no longer accepts the mode parameter. The change maintains the same functionality while simplifying the interface.

tests/test_pylammpsmpi_local.py (1)

19-19: LGTM! Test setup correctly updated for the new constructor.

The removal of mode="local" from the LammpsLibrary instantiation correctly reflects the updated constructor signature while preserving the same test functionality.

tests/test_exception.py (1)

50-50: LGTM! Exception test correctly updated.

The removal of mode="local" properly aligns with the updated LammpsLibrary constructor while maintaining the same exception testing behavior.

tests/test_ase_interface.py (3)

28-28: LGTM! ASE interface test correctly updated.

The removal of mode="local" from the LammpsLibrary instantiation aligns with the updated constructor signature while preserving test functionality.

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87-87: LGTM! Displacement tests correctly updated.

Both small displacement test methods have been properly updated to remove the obsolete mode="local" parameter while maintaining the same test behavior.

Also applies to: 131-131

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420-420: LGTM! Binary calculation tests correctly updated.

All three binary calculation test methods consistently remove the mode="local" parameter from LammpsLibrary instantiations, properly reflecting the updated constructor signature.

Also applies to: 445-445, 471-471

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 81.12%. Comparing base (132c1bf) to head (944b5d0).
⚠️ Report is 3 commits behind head on main.

Additional details and impacted files

@@ Coverage Diff @@ ## main #348 +/- ## ========================================== - Coverage 81.15% 81.12% -0.04%  ========================================== Files 5 5 Lines 552 551 -1 ========================================== - Hits 448 447 -1  Misses 104 104 

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