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Add symmetry-graft module inspection and expansion#2

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jgassens wants to merge 4 commits into
codex/module-hostfrom
codex/symmetry-graft-module
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Add symmetry-graft module inspection and expansion#2
jgassens wants to merge 4 commits into
codex/module-hostfrom
codex/symmetry-graft-module

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@jgassens jgassens commented May 1, 2026

Summary

  • Add first-party symmetry_graft module under src/foldfoundry/modules/symmetry_graft/.
  • Register symmetry and graft through ModuleContext.cli; root cli.py only loads the module host.
  • Add Gemmi/NumPy/Biotite as symmetry-graft optional/dev dependencies, plus mmCIF/PDB inspection, Kabsch utilities, biological assembly expansion, docs, fixtures, and tests.

2MS2 smoke

  • foldforge modules info symmetry_graft reports the module loaded with graft, symmetry CLI groups.
  • foldforge symmetry inspect runs/2ms2_assembly_smoke/2MS2.cif detected biological assembly, NCS, crystal metadata, and deposited fallback.
  • foldforge symmetry expand ... --assembly-id 1 wrote 183,900 atoms across 180 chains and the generated mmCIF re-parsed successfully.

Verification

  • uv run pytest tests/test_module_discovery.py tests/test_modules_cli.py tests/test_symmetry_inspect.py tests/test_grafting_fit.py tests/test_assembly_expansion.py -q
  • uv run pytest
  • uv run ruff check .
  • uv run ruff format --check .
  • uv run mypy src

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