What's Changed
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Fix reorder_inertia_hungarian uses wrong coordinates to determine COM in #128
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Fixed mutated elements on a get-function
Maintenance tasks
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Set uninitialized Variables
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Removed out-commented code
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Set F-string for Format consistency
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Consistency between raise exceptions and exit-codes
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Aligned version, and only use one version-file
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Added type annotation, consistent with 3.10+
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Added Consistent doc string
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Exported all relevant functions on module
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Cleaning package setup to pyproject toml
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License classifier is deprecated
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Switch away from conda, to uv on CI and development
Full Changelog: rmsd-1.6.4...rmsd-1.6.5