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fix(executive): reject placeholder unit cells in symexp - #513

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codex/issue-509-symexp-placeholder-cell
Open

fix(executive): reject placeholder unit cells in symexp#513
JarrettSJohnson wants to merge 2 commits into
masterfrom
codex/issue-509-symexp-placeholder-cell

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@JarrettSJohnson

@JarrettSJohnson JarrettSJohnson commented Jul 24, 2026

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Summary

Fixes #509 by preventing symexp from generating symmetry mates for invalid or placeholder unit cells, such as the 1 × 1 × 1 Å P 1 cells in 8GHV and 9HFL. Normal crystallographic expansion is unchanged.

Testing

  • Reproduced 26 unwanted mates before the fix and none afterward for 8GHV and 9HFL.
  • Verified 1oky still generates the expected symmetry mates.
  • Added a regression test for placeholder unit cells.
  • All 24 CI checks pass.

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symexp does weird things when symmetry annotation is missing

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