[niklashoelter]

• 💡 What: Replaced the unbounded _CALCULATOR_CACHE dictionary with functools.lru_cache(maxsize=1).
• 🎯 Why: The previous implementation stored every loaded calculator in a global dictionary, leading to potential memory leaks when running with multiple configurations. FAIRChemCalculator instances are memory-intensive (GPU/CPU), so keeping old instances is inefficient.
• 📊 Measured Improvement:
  • Baseline: Cache size grew linearly with unique configurations (unbounded).
  • Improvement: Cache size is now strictly bounded to 1. Old models are evicted and garbage collected.
  • Verification: Added tests/test_cache.py which verifies the bounded behavior and hit/miss stats. Confirmed existing tests pass.

---

PR created automatically by Jules for task 9066723556091271429 started by @niklashoelter

[google-labs-jules]

👋 Jules, reporting for duty! I'm here to lend a hand with this pull request.

When you start a review, I'll add a 👀 emoji to each comment to let you know I've read it. I'll focus on feedback directed at me and will do my best to stay out of conversations between you and other bots or reviewers to keep the noise down.

I'll push a commit with your requested changes shortly after. Please note there might be a delay between these steps, but rest assured I'm on the job!

For more direct control, you can switch me to Reactive Mode. When this mode is on, I will only act on comments where you specifically mention me with @jules. You can find this option in the Pull Request section of your global Jules UI settings. You can always switch back!

New to Jules? Learn more at jules.google/docs.

---

For security, I will only act on instructions from the user who triggered this task.