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⚡ Bolt: Fast EXTXYZ info metadata extraction#519

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alinelena wants to merge 3 commits intomainfrom
bolt-fast-extxyz-read-17379715101230423444
Open

⚡ Bolt: Fast EXTXYZ info metadata extraction#519
alinelena wants to merge 3 commits intomainfrom
bolt-fast-extxyz-read-17379715101230423444

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💡 What: Added read_extxyz_info_fast utility to extract metadata from the second line of .xyz files efficiently, bypassing full structure parsing via ase.io.read. Modified X23 and Defectstab analysis loops to use this fast utility.

🎯 Why: When instantiating the app or testing models, loops like get_system_names() needlessly parse full structures just to retrieve .info metadata, adding huge file IO/parsing overhead. By targeting just the metadata line, this significantly improves initialization times.

📊 Impact: Expected ~6.8x speedup locally on individual XYZ reads when fetching info, cumulatively resulting in much faster dataset/app loads for benchmarks with thousands of files.

🔬 Measurement: Benchmark read_extxyz_info_fast against ase.io.read(xyz_file).info. Also ran the existing app tests and added test_fast_read.py unit test to verify correctness.


PR created automatically by Jules for task 17379715101230423444 started by @alinelena

Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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google-labs-jules Bot and others added 2 commits May 2, 2026 07:22
Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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