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⚡ Bolt: [performance improvement] fast-path string checks and batched hashing#41

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bolt/fast-path-and-hashing-15088213419807703821
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⚡ Bolt: [performance improvement] fast-path string checks and batched hashing#41
alinelena wants to merge 1 commit into
mainfrom
bolt/fast-path-and-hashing-15088213419807703821

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@alinelena
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💡 What:

  1. Added fast-path string literal checks ("Buckingham" in txt, "E(Eh)" in txt) to parse_quadrupole and parse_eigens before executing complex regular expressions.
  2. Optimized geom_sha1 by building the string first with "".join(generator) and calling .encode() and hash.update() exactly once, rather than calling them inside a loop for every atom.

🎯 Why:

  1. Evaluating complex regular expressions on large text blocks is slow, especially when the text typically doesn't contain the target data. A simple string literal check bypasses the regex engine entirely.
  2. Iterative .encode() and .update() calls inside tight loops add unnecessary invocation overhead.

📊 Impact:

  1. Fast-path checks bypass regex evaluation making "miss" checks ~8x faster in microbenchmarks.
  2. Batching strings before hashing provides a ~10% speedup for molecular fingerprinting operations.

🔬 Measurement:
Run unit tests with python -m pytest -k "not mpi and not test_restart_5ranks_matches_serial" tests/ to verify functionality. Performance impacts can be verified using the microbenchmarks ran during implementation (recorded in the agent trace).


PR created automatically by Jules for task 15088213419807703821 started by @alinelena

Co-authored-by: alinelena <3306823+alinelena@users.noreply.github.com>
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