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⚡ Optimize _to_symbol_list by moving import to module level - #11

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niklashoelter merged 1 commit into
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perf-mol-utils-import-13591028019257970506
Jan 28, 2026
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niklashoelter merged 1 commit into
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perf-mol-utils-import-13591028019257970506

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  • 💡 What: Moved from ase.data import chemical_symbols from inside _to_symbol_list to the module level in src/gpuma/mol_utils.py.
  • 🎯 Why: To avoid repeated import overhead in a function that is called inside loops (e.g. in smiles_to_conformer_ensemble). ase is a core dependency, so the import is safe at module level.
  • 📊 Measured Improvement: In a microbenchmark with small element lists (4 items), execution time improved from ~6.46s to ~5.54s (~14% faster) for 1,000,000 iterations. This removes the per-call import overhead.

PR created automatically by Jules for task 13591028019257970506 started by @niklashoelter

Moved `from ase.data import chemical_symbols` from inside `_to_symbol_list` to the module level in `src/gpuma/mol_utils.py`. This avoids repeated import overhead in a function that is called inside loops (e.g. in `smiles_to_conformer_ensemble`).

`ase` is a core dependency, so the import is safe at module level.

Performance improvement: ~14% faster in microbenchmark with small element lists.

Co-authored-by: niklashoelter <83964137+niklashoelter@users.noreply.github.com>
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niklashoelter merged commit 4f2cc1b into master Jan 28, 2026
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niklashoelter deleted the perf-mol-utils-import-13591028019257970506 branch January 28, 2026 12:23
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