⚡ Bolt: Optimize JSON serialization in aselmdb.py with orjson#4
⚡ Bolt: Optimize JSON serialization in aselmdb.py with orjson#4
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Replaced ASE's standard `jsonio.encode` and `decode` with `orjson` in `src/lavello_mlips/aselmdb.py` to significantly improve LMDB database write/read speeds. Added fallback logic to handle custom ASE objects (e.g. `__ndarray__`). Also removed unused imports flagged by ruff. Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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💡 What:
Replaced
ase.io.jsonio.encodeanddecodeinaselmdb.pywithorjson.dumps(usingOPT_SERIALIZE_NUMPY) andorjson.loads. Added fallback to ASE's original methods for specific custom serialization formats (e.g. strings containing__ndarray__or__complex__). Also cleaned up unused imports across a few files.🎯 Why:
The standard JSON serialization/deserialization used by ASE when reading and writing to an LMDB database is a performance bottleneck. In pipelines handling thousands of structures, this adds significant overhead.
orjsonis much faster, particularly for numpy arrays which are native to ASE Atoms objects.📊 Impact:
Expect a ~4-5x speedup for writing to LMDB and ~5-6x speedup for reading from LMDB per row operations in
aselmdb.py.🔬 Measurement:
Run
python -m pytest tests/test_convert_to_lmdb.pyto ensure LMDB serialization works identically. Profilecv_xyz_to_lmdbandcv_lmdb_to_xyzto observe execution time improvements.PR created automatically by Jules for task 2340964486707200632 started by @alinelena