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ENH: Add PDB reader benchmark to track parsing performance#5394

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Dreamstick9:add-pdb-benchmark
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ENH: Add PDB reader benchmark to track parsing performance#5394
Dreamstick9 wants to merge 9 commits into
MDAnalysis:developfrom
Dreamstick9:add-pdb-benchmark

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@Dreamstick9

@Dreamstick9 Dreamstick9 commented Jun 2, 2026

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Changes made in this Pull Request:

  • Contributes to performance benchmarks #1023
  • Added PDBReaderBench class to benchmarks/benchmarks/traj_reader.py.
  • it benchmarks PDB format reading and parsing across different number of frames ([10, 100, 500]) using the standard PDB test file.

LLM / AI generated code disclosure

LLMs or other AI-powered tools (beyond simple IDE use cases) were used in this contribution: no

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • package/CHANGELOG file updated?
  • Is your name in package/AUTHORS? (If it is not, add it!)
  • LLM/AI disclosure was updated.

Developers Certificate of Origin

I certify that I can submit this code contribution as described in the Developer Certificate of Origin, under the MDAnalysis LICENSE.

@read-the-docs-community

read-the-docs-community Bot commented Jun 2, 2026

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Documentation build overview

📚 MDAnalysis | 🛠️ Build #32994886 | 📁 Comparing 625961e against latest (941d679)

  🔍 Preview build  

2 files changed
± index.html
± documentation_pages/analysis/wbridge_analysis.html

@codecov

codecov Bot commented Jun 2, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.85%. Comparing base (b05a84b) to head (625961e).
⚠️ Report is 2 commits behind head on develop.

Additional details and impacted files
@@           Coverage Diff            @@
##           develop    #5394   +/-   ##
========================================
  Coverage    93.85%   93.85%           
========================================
  Files          182      182           
  Lines        22509    22509           
  Branches      3202     3202           
========================================
  Hits         21125    21125           
  Misses         922      922           
  Partials       462      462           

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Comment thread benchmarks/benchmarks/traj_reader.py Outdated
@Dreamstick9 Dreamstick9 requested a review from tylerjereddy June 3, 2026 04:57
@Dreamstick9 Dreamstick9 marked this pull request as ready for review June 7, 2026 20:04
Comment thread benchmarks/benchmarks/traj_reader.py Outdated
Comment thread benchmarks/benchmarks/traj_reader.py Outdated
Comment thread benchmarks/benchmarks/traj_reader.py Outdated
Comment thread package/CHANGELOG Outdated
@Dreamstick9 Dreamstick9 requested a review from orbeckst June 20, 2026 16:36
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3 participants