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Refactor internal CCD #687

Merged
merged 8 commits into from
Nov 2, 2024
Merged

Refactor internal CCD #687

merged 8 commits into from
Nov 2, 2024

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padix-key
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@padix-key padix-key commented Oct 26, 2024

  • Include all columns from selected categories in internal CCD.
  • Find best compression of internal CCD using structure.pdbx.compress().
  • Functions like amino_acid_names() use CCD directly, rather than an extra file, but the results are chached.
  • The internal CCD is removed form version control, but are included in the built distribution in the CI. Therefore the shipped internal CCD is always up-to-date at the date of release
  • The internal CCD can be overwritten via set_ccd_path().

@padix-key padix-key force-pushed the ccd branch 3 times, most recently from 68d8c3d to d9df5a8 Compare November 1, 2024 19:40
@padix-key padix-key marked this pull request as ready for review November 1, 2024 19:41
@padix-key padix-key force-pushed the ccd branch 3 times, most recently from a53c930 to 418f5d2 Compare November 1, 2024 21:51
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codspeed-hq bot commented Nov 1, 2024

CodSpeed Performance Report

Merging #687 will not alter performance

Comparing padix-key:ccd (cf08dff) with main (54cd5e5)

🎉 Hooray! pytest-codspeed just leveled up to 3.0.0!

A heads-up, this is a breaking change and it might affect your current performance baseline a bit. But here's the exciting part - it's packed with new, cool features and promises improved result stability 🥳!
Curious about what's new? Visit our releases page to delve into all the awesome details about this new version.

Summary

✅ 45 untouched benchmarks

@padix-key padix-key merged commit 72226ca into biotite-dev:main Nov 2, 2024
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