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Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
💡 What: Added
read_extxyz_info_fastutility to extract metadata from the second line of.xyzfiles efficiently, bypassing full structure parsing viaase.io.read. ModifiedX23andDefectstabanalysis 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.infometadata, 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_fastagainstase.io.read(xyz_file).info. Also ran the existing app tests and addedtest_fast_read.pyunit test to verify correctness.PR created automatically by Jules for task 17379715101230423444 started by @alinelena