v0.3.0

v0.3.0 (2025-06-12)

🐛

• 🐛 Fix changed hikari interface SymmOp became Operation in v 0.3.2 (152d0ee)

📝

• 📝 Add short README documentation for newly-added coordinates and displacement (d3d3a66)

✨

• ✨ Add instruction coordinates which yields selection's fractional coords (a476ce5)

• ✨ Add instruction displacement which yields selection's Uiso and U** (1/2/3) (04624c8)

• ✨ Add simple displacement readout (does not handle symmetry transformations) (eb48098)

Other

• 👷 Set tool.semantic_release.major_on_zero to avoid accidental release of 1.0.0 (e2c4db3)

• 🧪 Add a failing test for overwritten coordinates in table to do in future (fbddce6)

• ✅ Add displacement test, modify the ferrocene1.cif to have simple Uisos (521c555)

• ✅ Fix broken test_transformed_group test which now looks only for fract (bdf4c12)

• ✅ Improve displacement test to also check for _U**, add these to ferrocene2.cif (e36f311)

• 🔀 Merge pull request #6 from Baharis/development (8b6d2a6)

✨ Add fractional coordinates and displacement parameter commands

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Detailed Changes: v0.2.0...v0.3.0