⚡ Bolt: [performance improvement] Optimize homo_lumo in process_omol25.py#34
⚡ Bolt: [performance improvement] Optimize homo_lumo in process_omol25.py#34alinelena wants to merge 1 commit into
homo_lumo in process_omol25.py#34Conversation
💡 What: Replace list comprehensions in `homo_lumo` with single pass loops and early exits. 🎯 Why: Iterating over the potentially large `occs` list multiple times using list comprehensions is memory intensive and slow for a simple O(N) index extraction problem. 📊 Impact: Improves the calculation time of HOMO/LUMO energies by ~67%. 🔬 Measurement: Using `timeit` on `homo_lumo` with 100 orbitals. Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
|
👋 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 New to Jules? Learn more at jules.google/docs. For security, I will only act on instructions from the user who triggered this task. |
1 participant
⚡ Bolt: [performance improvement]
💡 What: Replace list comprehensions in
homo_lumowith single pass loops and early exits.🎯 Why: Iterating over the potentially large
occslist multiple times using list comprehensions is memory intensive and slow for a simple O(N) index extraction problem.📊 Impact: Improves the calculation time of HOMO/LUMO energies by ~67%.
🔬 Measurement: Using
timeitonhomo_lumowith 100 orbitals.PR created automatically by Jules for task 46880075816021010 started by @alinelena