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base repository: charnley/rmsd
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base: rmsd-1.6.0
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head repository: charnley/rmsd
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compare: master
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  • 11 commits
  • 43 files changed
  • 4 contributors

Commits on Nov 30, 2024

  1. Added qmllib optional flag (#118)

    * Add optional flag for qmllib
    
    * Fixed publish wheels, only only sdist (#119)
    
    ---------
    
    Co-authored-by: David Hotham <david.hotham@microsoft.com>
    charnley and dimbleby authored Nov 30, 2024
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  2. Version 1.6.1

    charnley committed Nov 30, 2024
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Commits on Dec 23, 2024

  1. Use symbols on --print (#121)

    * Use symbols on --print, instead of integers
    charnley authored Dec 23, 2024
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Commits on Jan 9, 2025

  1. Improved inertia alignment method and improved documentation (#122)

    * Added better readme and --help information.
    
    * Updated the Inertia Hungarian alignment method to align with all three Inertia axes, not just the principal.
    
    * Set it as the default reordering method to inertia-hungarian.
    
    * Change some CLI arguments to be more consistent with standard practice (remove double letter, single dash arguments).
    
    
    Co-authored-by: hagenmuenkler <hamuenkler@gmail.com>
    charnley and hagenmuenkler authored Jan 9, 2025
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Commits on Jan 11, 2025

  1. Version 1.6.2

    charnley committed Jan 11, 2025
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  2. Version 1.6.3

    charnley committed Jan 11, 2025
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Commits on Jan 13, 2025

  1. Added manifest for tar pip package and removed qml from non-qml tests (

    …#125)
    
    * Added manifest for pip package and tar
    
    * Remove qml dependency on non-qml test
    charnley authored Jan 13, 2025
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  2. Version 1.6.4

    charnley committed Jan 13, 2025
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Commits on Aug 5, 2025

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Commits on Jan 31, 2026

  1. Package maintenance and general clean-up (#127)

    * Set uninitialized Variables
    
    * Removed out-commented code
    
    * Set F-string for Format consistency
    
    * Consistency between raise exceptions and exit-codes
    
    * Aligned version, and only use one version-file
    
    * Added type annotation, consistent with 3.10+
    
    * Added Consistent doc string
    
    * Fixed mutated elements on a get-function
    
    * Exported all relevant functions on module
    
    * Cleaning package setup to pyproject toml
    
    * License classifier is deprecated
    
    * Switch away from conda, to uv on CI and development
    charnley authored Jan 31, 2026
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  2. Version 1.6.5

    charnley committed Jan 31, 2026
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