fix: lower default minimum unit cell length in quick_index to 2.5 Å - #90
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fix: lower default minimum unit cell length in quick_index to 2.5 Å#90vincefn wants to merge 2 commits into
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Expose length_min as a parameter of quick_index() (default 2.5 Å, previously hardcoded to 3 Å). This matches the upstream ObjCryst fix (vincefn/objcryst#80) and allows correct indexing of compact structures such as α-Fe, B, or ZRNCl. Closes #47 Co-authored-by: Copilot App <223556219+Copilot@users.noreply.github.com>
Co-authored-by: Copilot App <223556219+Copilot@users.noreply.github.com>
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Co-authored-by: Copilot App <223556219+Copilot@users.noreply.github.com>
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What problem does this PR address?
Closes #47.
quick_index()had the minimum unit cell length hardcoded to 3 Å, which prevents correct indexing of compact structures (e.g. α-Fe a≈2.87 Å, B a≈2.9 Å, ZRNCl). According to the COD there are ~430 orthorhombic structures with a between 2.5–3 Å.The same default has been fixed in the upstream ObjCryst C++ library (vincefn/objcryst#80,
mLengthMin4 Å → 2.5 Å).What should the reviewer(s) do?
Review the change and merge.
length_minparameter inquick_index()).