fix(dev): fix devcontainer LAMMPS pytest wrapper paths

[wanghan-iapcm]

Problem

The devcontainer LAMMPS pytest wrappers compute SCRIPT_PATH two directories above the wrapper script (SCRIPT_PATH=$(dirname $(realpath -s $0))/../..), while .devcontainer/lmp/gdb_lmp and all the devcontainer build scripts use the .devcontainer directory itself (SCRIPT_PATH=$(dirname $(realpath -s $0))). All wrappers then derive ${SCRIPT_PATH}/../libtorch, ${SCRIPT_PATH}/../dp/lib and ${SCRIPT_PATH}/../.venv. The build scripts install libtorch, dp, and .venv at the repository root (download_libtorch.sh unzips into ${SCRIPT_PATH}/.., build_cxx.sh installs to ${SCRIPT_PATH}/../dp/, build_py.sh runs uv sync from ${SCRIPT_PATH}/..). So the pytest wrappers' extra /../.. resolves those paths two directory levels too high — pointing LAMMPS_PLUGIN_PATH/LD_LIBRARY_PATH outside the checkout.

Fix

Drop the /../.. from .devcontainer/pytest_lmp and .devcontainer/gdb_pytest_lmp so all four wrappers share the same base and resolve to the repository root, consistent with the build scripts.

Scope / impact

These wrappers are interactive developer convenience scripts inside the devcontainer; CI does not invoke them (LAMMPS tests in CI set their own plugin and library paths). The bug therefore only affected a developer manually running .devcontainer/pytest_lmp to debug LAMMPS tests, where the deepmd LAMMPS plugin would fail to load. There is nothing to unit-test here; the fix is verified by inspection — all four wrappers now use an identical SCRIPT_PATH base and identical ${SCRIPT_PATH}/../… derivations.

Fix #5691

[coderabbitai]

📝 Walkthrough

Walkthrough

Both devcontainer LAMMPS pytest wrapper scripts (pytest_lmp and gdb_pytest_lmp) are updated to compute SCRIPT_PATH as the script's own directory instead of two directories above it, changing derived paths such as CMAKE_PREFIX_PATH, LAMMPS_PLUGIN_PATH, and LD_LIBRARY_PATH.

Changes

Devcontainer script path fix

Layer / File(s)	Summary
SCRIPT_PATH resolution fix .devcontainer/pytest_lmp, .devcontainer/gdb_pytest_lmp	SCRIPT_PATH now resolves to the script's own directory via dirname(realpath -s $0) instead of two levels above it, aligning derived paths (CMAKE_PREFIX_PATH, LAMMPS_PLUGIN_PATH, LD_LIBRARY_PATH) with the non-pytest LAMMPS wrappers.

Estimated code review effort: 1 (Trivial) | ~2 minutes

Related issues: #5691

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Title check	✅ Passed	The title clearly states the devcontainer LAMMPS pytest wrapper path fix and matches the PR scope.
Linked Issues check	✅ Passed	The change aligns the pytest wrappers with the regular wrappers by correcting SCRIPT_PATH in both files as requested in #5691.
Out of Scope Changes check	✅ Passed	The diff is narrowly focused on the two wrapper path calculations and adds no unrelated changes.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 81.78%. Comparing base (0e5c170) to head (c5da4b5).

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5697      +/-   ##
==========================================
- Coverage   81.97%   81.78%   -0.20%     
==========================================
  Files         959      959              
  Lines      105748   105747       -1     
  Branches     4102     4102              
==========================================
- Hits        86684    86481     -203     
- Misses      17573    17770     +197     
- Partials     1491     1496       +5     

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