rmsd-1.6.4

What's Changed

• Added missing files to Python package and cleaned up tests (optional dependencies and non-skipped test) @charnley in #125

Full Changelog: rmsd-1.6.3...rmsd-1.6.4

rmsd-1.6.3

What's Changed

• Use symbols on --print by @charnley in #121
• Add documentation and added improved inertia alignment by @charnley and @hagenmuenkler in #122

Full Changelog: rmsd-1.6.1...rmsd-1.6.3

rmsd-1.6.2

What's Changed

• Use symbols on --print by @charnley in #121

Full Changelog: rmsd-1.6.1...rmsd-1.6.2

rmsd-1.6.1

What's Changed

• Added qmllib optional install flag by @charnley in #118
• Added published wheels by @dimbleby in #119

New Contributors

• @dimbleby made their first contribution in #119

Full Changelog: rmsd-1.6.0...rmsd-1.6.1

rmsd-1.6.0

What's Changed

• Change 'print' by 'return' in main by @iribirii in #104
• Fixed bug that made --print output inconsitent by @charnley and @takafumi-shiraogawa in #112
• Added qmllib dependency, and removed deprecated dependency. Updated pre-commit by @charnley in #110
• Updated python types by @charnley in #113
• Restructured pdb reader and added alpha carbon argument by @charnley in #114
• Added test for issue 98 by @charnley in #115
• Bugfix: Fix view bug when filtering and reordering by @charnley in #116

New Contributors

• @iribirii made their first contribution in #104
• @takafumi-shiraogawa their first contribution in #112

Full Changelog: rmsd-1.5.1...rmsd-1.6.0

rmsd-1.5.1

Bug fix.

• Remove typed_extension
• Dropped support for Python smaller than 3.8

Bug fixes and static type update

Added static type, improved code quality and fixed bugs

• Switched to pre-commit for code-formatting
• Updated github workflow
• Added pytest for CLI args
• Added HETATM keyword for PDB reader (#89)
• Adding static types and type test (#81)
• Fixed reorder inconsistency with print argument (#93 #94)

Major release

• refactor / formats
• better functions
• better tests
• added QML atom assignment

Minor release

Bug fixes and reflections update

Master 1.3.0

Added reordering functionality.
Restructure a bit, clearer structure
Added more tests