Powers-Lab-2025

Powers-Lab-2025/Hf2

Steering Code for TINKER Simulations

1 good first / help-wanted issue · Jupyter Notebook · last activity Jun 19, 2025

1 Open Issue Need Help Last updated: Jun 19, 2025

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AI Summary: Implement multiprocessing or multithreading in the Hf2 Python package to run the user-defined analysis function concurrently with the main simulation manager. This will prevent the analysis from blocking the manager and improve overall performance.

Complexity: 4/5
help wanted wontfix
Powers-Lab-2025/Hf2
0

Steering Code for TINKER Simulations

Jupyter Notebook