Guard AiiDA workflow execution

[njzjz-bot]

Summary:

• move AiiDA profile loading and workflow startup behind a main guard
• resolve the bundled FreeEnergy input relative to the repository
• add an import-time side-effect regression test

Tests:

• PYTHONPATH=.. python -m unittest test_aiida_workflow_script -v
• python -m py_compile workflow/DpFreeEnergy-aiida.py
• python -m ruff check --select I,F --ignore F841 workflow/DpFreeEnergy-aiida.py tests/test_aiida_workflow_script.py

Fixes #138

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

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Review configuration:

⚙️ Run configuration

Configuration used: Organization UI

Review profile: CHILL

Plan: Pro Plus

Run ID: 4bd6be85-d95f-4615-8eec-461890ee2332

📥 Commits

Reviewing files that changed from the base of the PR and between 78091bd and 3660d7b.

📒 Files selected for processing (2)

• tests/test_aiida_workflow_script.py
• workflow/DpFreeEnergy-aiida.py

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 0.00%. Comparing base (78091bd) to head (3660d7b).

Additional details and impacted files

@@          Coverage Diff          @@
##           devel    #163   +/-   ##
=====================================
  Coverage   0.00%   0.00%           
=====================================
  Files         25      25           
  Lines       6665    6665           
=====================================
  Misses      6665    6665           

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