rmsd - 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 https://github.com/charnley/rmsd/pull/125

Full Changelog: https://github.com/charnley/rmsd/compare/rmsd-1.6.3...rmsd-1.6.4

- Python
Published by charnley about 1 year ago

rmsd - rmsd-1.6.3

What's Changed

• Use symbols on --print by @charnley in https://github.com/charnley/rmsd/pull/121
• Add documentation and added improved inertia alignment by @charnley and @hagenmuenkler in https://github.com/charnley/rmsd/pull/122

Full Changelog: https://github.com/charnley/rmsd/compare/rmsd-1.6.1...rmsd-1.6.3

- Python
Published by charnley about 1 year ago

rmsd - rmsd-1.6.2

What's Changed

• Use symbols on --print by @charnley in https://github.com/charnley/rmsd/pull/121

Full Changelog: https://github.com/charnley/rmsd/compare/rmsd-1.6.1...rmsd-1.6.2

- Python
Published by charnley about 1 year ago

rmsd - rmsd-1.6.1

What's Changed

• Added qmllib optional install flag by @charnley in https://github.com/charnley/rmsd/pull/118
• Added published wheels by @dimbleby in https://github.com/charnley/rmsd/pull/119

New Contributors

• @dimbleby made their first contribution in https://github.com/charnley/rmsd/pull/119

Full Changelog: https://github.com/charnley/rmsd/compare/rmsd-1.6.0...rmsd-1.6.1

- Python
Published by charnley about 1 year ago

rmsd - rmsd-1.6.0

What's Changed

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

New Contributors

• @iribirii made their first contribution in https://github.com/charnley/rmsd/pull/104
• @takafumi-shiraogawa their first contribution in https://github.com/charnley/rmsd/pull/112

Full Changelog: https://github.com/charnley/rmsd/compare/rmsd-1.5.1...rmsd-1.6.0

- Python
Published by charnley about 1 year ago

rmsd - rmsd-1.5.1

Bug fix.

• Remove typed_extension
• Dropped support for Python smaller than 3.8

- Python
Published by charnley about 3 years ago

rmsd - 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 (https://github.com/charnley/rmsd/pull/89)
• Adding static types and type test (https://github.com/charnley/rmsd/pull/81)
• Fixed reorder inconsistency with print argument (https://github.com/charnley/rmsd/issues/93 https://github.com/charnley/rmsd/pull/94)

- Python
Published by charnley about 3 years ago

rmsd - Major release

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

- Python
Published by charnley over 5 years ago

rmsd - Minor release

Bug fixes and reflections update

- Python
Published by charnley about 7 years ago

rmsd - Master 1.3.0

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

- Python
Published by charnley over 7 years ago

rmsd - Minor update. Fixed setup dependencies.

- Python
Published by charnley almost 8 years ago

rmsd - Restructured and packaged for pip

- Python
Published by charnley almost 9 years ago

rmsd - Release for DOI

- Python
Published by charnley almost 10 years ago