Add hostname_localhost parameter

[jan-janssen]

Summary by CodeRabbit

• New Features

  • Added an optional hostname_localhost parameter across library and concurrent interfaces to allow explicit localhost hostname handling. Defaults maintain existing behavior for backward compatibility. Applies to single- and multi-core/local runs.

• Tests

  • Updated test suites to pass and validate hostname_localhost across base, concurrent, executor, and ASE interfaces, improving coverage for localhost hostname scenarios.

[coderabbitai]

Caution

Review failed

The pull request is closed.

Walkthrough

Adds a new optional parameter hostname_localhost to constructors across wrappers (LammpsASELibrary, LammpsConcurrent, LammpsLibrary) and threads it through to underlying initialization/executor setup. Tests are updated to pass hostname_localhost (often True) to these constructors. No other logic or control flow changes are introduced.

Changes

Cohort / File(s)	Summary
Wrapper constructors: add and propagate hostname_localhost pylammpsmpi/wrapper/ase.py, pylammpsmpi/wrapper/concurrent.py, pylammpsmpi/wrapper/extended.py	Introduce hostname_localhost: Optional[bool] = None to public __init__ signatures and pass it through to internal initialization (including SingleNodeExecutor/init function and LammpsBase).
Tests: adapt to new parameter tests/test_ase_interface.py, tests/test_base.py, tests/test_concurrent.py, tests/test_executor.py, tests/test_pylammpsmpi_local.py	Update constructor call sites to include hostname_localhost (often True) for LammpsASELibrary, LammpsConcurrent, and LammpsLibrary; propagate to executor usage in local tests.

Sequence Diagram(s)

sequenceDiagram
  autonumber
  actor User
  participant ASE as LammpsASELibrary
  participant LIB as LammpsLibrary
  participant CON as LammpsConcurrent
  participant EXE as SingleNodeExecutor
  participant BASE as LammpsBase/init_function

  rect rgb(245,245,255)
    note right of User: New parameter threaded: hostname_localhost
    User->>ASE: __init__(..., hostname_localhost)
    ASE->>BASE: init(..., hostname_localhost)
  end

  rect rgb(245,255,245)
    User->>LIB: __init__(..., hostname_localhost)
    LIB->>CON: __init__(..., hostname_localhost)
    CON->>EXE: create(init_function, hostname_localhost)
    EXE->>BASE: init_function(..., hostname_localhost)
  end

  note over EXE,BASE: Parameter is forwarded without altering flow

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Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

• Use executorlib directly #371: Also modifies the same wrapper constructors to add and propagate a new initialization parameter (executor); closely related constructor/path changes.
• Remove mode argument #348: Adjusts LammpsLibrary constructor in wrapper/extended.py; intersects with this PR’s constructor signature changes.

Suggested reviewers

• srmnitc
• raynol-dsouza

Poem

I flipped a switch from burrowed host,
A tiny flag—now coast to coast.
Hop through wrappers, swift and light,
Threaded true from left to right.
With localhost to guide my run,
I thump the ground—tests all done. 🐇✨

✨ Finishing touches

• 📝 Generate Docstrings

🧪 Generate unit tests

• Create PR with unit tests
• Post copyable unit tests in a comment
• Commit unit tests in branch hostname_localhost

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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 b27e6a7 and 9f9f134.

📒 Files selected for processing (8)

• pylammpsmpi/wrapper/ase.py (2 hunks)
• pylammpsmpi/wrapper/concurrent.py (2 hunks)
• pylammpsmpi/wrapper/extended.py (2 hunks)
• tests/test_ase_interface.py (8 hunks)
• tests/test_base.py (2 hunks)
• tests/test_concurrent.py (1 hunks)
• tests/test_executor.py (1 hunks)
• tests/test_pylammpsmpi_local.py (2 hunks)

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 85.17%. Comparing base (b27e6a7) to head (9f9f134).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #383   +/-   ##
=======================================
  Coverage   85.17%   85.17%           
=======================================
  Files           6        6           
  Lines         796      796           
=======================================
  Hits          678      678           
  Misses        118      118           

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