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feat: CIF2Peaks product-surface parity (lab Excel, bilingual GUI, figures) - #5

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D-sudoasd merged 1 commit into
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feat/cif2peaks-parity
Aug 12, 2026
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feat: CIF2Peaks product-surface parity (lab Excel, bilingual GUI, figures)#5
D-sudoasd merged 1 commit into
mainfrom
feat/cif2peaks-parity

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Summary

  • Restore the full usable CIF2Peaks product surface inside DiffractScout: d-range, profile models, Cu Kα–equivalent 2θ, hexagonal hkil labels, quant helper columns, Chinese 推荐峰表/使用说明 Excel sheets, bilingual GUI, manual Cij input, quick-export, publication figures, and Windows launchers.
  • Keep the Gemmi offline engine, verifiable provenance bundles, and Materials Project pipeline. No second diffraction engine; intensities are not claimed bit-identical to CIF2Peaks/pymatgen (see docs/ENGINE_PARITY.md).

Why

DiffractScout previously felt half-finished relative to CIF2Peaks desktop workflows. This PR absorbs lab UX and export completeness without rolling back scientific contracts.

Test plan

  • pytest -q → 98 passed
  • End-to-end analyze on examples/demo_cifs with --figures produces results.xlsx with 推荐峰表 and 使用说明
  • include_patterns=False omits pattern CSV/sheet; export_lab_views=False omits Chinese sheets
  • CI green on the PR

Docs

  • docs/SCHEMA_ALIASES.md, docs/ENGINE_PARITY.md, README / README.zh-CN, docs/GUI.md, CHANGELOG Unreleased

…l GUI

Bring d-range, profile models, Cu-Ka 2theta, hkil labels, Chinese Excel sheets,
quick-export, publication figures, and Windows launchers while keeping the Gemmi
engine and verifiable result bundles. Verified with pytest (98 passed).
@D-sudoasd
D-sudoasd merged commit 14ad9f1 into main Aug 12, 2026
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@D-sudoasd
D-sudoasd deleted the feat/cif2peaks-parity branch August 12, 2026 11:49
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