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Allow users to provide components.cif for full CCD support without internet access.#145

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Yoshanuikabundi wants to merge 6 commits intomainfrom
components_cif
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Allow users to provide components.cif for full CCD support without internet access.#145
Yoshanuikabundi wants to merge 6 commits intomainfrom
components_cif

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@Yoshanuikabundi Yoshanuikabundi commented Jan 27, 2026

Fixes #136

Changes made in this Pull Request:

  • Speed up CCD .CIF file reading by switching from OpenMM to Gemmi
  • Allow construction of CcdCache backed by explicit .CIF files
  • Support multi-block .CIF files for CCD definitions
  • Apply patches lazily for performance with large libraries
  • Improve feedback to user for failed CIF loads from cache and library
  • Improve robustness to malformed CCD entries
  • Make it easier to reuse patch-sets from existing CcdCaches
  • Document construction of CcdCache with components.cif backing

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

@Yoshanuikabundi Yoshanuikabundi changed the title Components cif Allow users to provide components.cif for full CCD support without internet access. Jan 27, 2026
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Yoshanuikabundi commented Feb 5, 2026

We can now load the first 37 827 entries in the CCD from components.cif in less than 40 seconds (up from 1 in less than 30 seconds this morning), residue IDs 000 through UNK.

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Document how to point to a local copy of components.cif

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