v0.4.0

v0.4.0 (2025-06-19)

🐛

• 🐛 Explicitly assert that length of displacement selection is > 0 (d7bf38c)

• 🐛 Fix incorrect labelling when creating new U matrix (9bd7a79)

• 🐛 Remove a print remaining after debugging (ffc1992)

✨

• ✨ Correctly transform the U matrix when applying transformation with off-diagonal matrix elements (265736a)

• ✨ introduce settings.complete_uiso_from_umatrix (f18ff36)

• ✨ introduce settings.complete_umatrix_from_uiso (09f760e)

Other

• ✅ Add a file cobalt.cif for testing (6faaae9)

• ✅ Add tests for complete_uiso_from_umatrix and complete_umatrix_from_uiso settings (de820c7)

• ✅ Make atoms spherical in ferrocene2.cif test (696e727)

• ✅ Test newly-implemented u-matrix transformation (6703b9b)

• 🔀 Merge pull request #8 from Baharis/development (46e7bd2)

✨ Correctly transform the U matrix when applying transformations

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Detailed Changes: v0.3.1...v0.4.0