Downgrade old LAMMPS tests

[jan-janssen]

Summary by CodeRabbit

• Chores
  • Adjusted CI environment dependency pins to earlier versions for two packages (lammps, mpi4py) to improve build compatibility and stability.
  • No changes to user-facing features or functionality.
• Tests
  • CI test job updated to run a fixed set of unit test modules rather than automatic discovery, making test execution more explicit.

[coderabbitai]

Caution

Review failed

The pull request is closed.

Walkthrough

Dependency pins in .ci_support/environment-old.yml were downgraded: lammps from 2024.06.27 (build-specific) to 2022.06.23, and mpi4py from 4.0.1 to 3.1.4. The CI workflow (.github/workflows/pipeline.yml) was changed to run eight explicit test modules instead of using unittest discovery. No source code changes.

Changes

Cohort / File(s)	Summary of Changes
CI environment pin updates .ci_support/environment-old.yml	Downgrade lammps to 2022.06.23 (removing build-specific suffix); downgrade mpi4py to 3.1.4; other pins unchanged (openmpi, numpy=1.23.5, executorlib=1.3.0, ase=3.23.0, scipy=1.9.3, hatchling, hatch-vcs).
CI workflow test invocation .github/workflows/pipeline.yml	Replace unittest discover with explicit invocations of eight test modules: tests/test_ase_interface.py, tests/test_base.py, tests/test_concurrent.py, tests/test_exception.py, tests/test_executor.py, tests/test_mpi_backend_extended.py, tests/test_mpi_backend.py, tests/test_pylammpsmpi_local.py.

Sequence Diagram(s)

sequenceDiagram
  autonumber
  participant Dev as Developer / PR
  participant CI as GitHub Actions
  participant TestRunner as pytest / unittest

  Dev->>CI: push PR
  CI->>TestRunner: run test step
  note right of TestRunner #d1f0d1: New flow — explicit test module invocations
  TestRunner->>CI: results (pass/fail)
  CI->>Dev: report status

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Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

• Update LAMMPS to 2024.08.29  #281 — Modifies LAMMPS version pins in CI environment files (related CI dependency pin changes).
• Update LAMMPS to 2024.06.27 #231 — Adjusts LAMMPS version in CI envs (another change to LAMMPS pins affecting CI environments).

Poem

I twitch my whiskers, deps align,
Pins rolled back in tidy line,
Tests now called, one by one,
Old LAMMPS hums beneath the sun.
Hop—CI gardens trimmed and fine. 🥕

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 PR title "Downgrade old LAMMPS tests" accurately summarizes the main change, which is downgrading LAMMPS-related dependencies in .ci_support/environment-old.yml (notably lammps and mpi4py) to support older tests. The title is concise, focused, and gives reviewers a clear sense of the intent without unnecessary detail.
Docstring Coverage	✅ Passed	No functions found in the changes. Docstring coverage check skipped.

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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 2469efd and fe496c7.

📒 Files selected for processing (1)

• .github/workflows/pipeline.yml (1 hunks)

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 84.47%. Comparing base (8b45941) to head (fe496c7).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #378   +/-   ##
=======================================
  Coverage   84.47%   84.47%           
=======================================
  Files           6        6           
  Lines         773      773           
=======================================
  Hits          653      653           
  Misses        120      120           

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