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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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- 11 commits
- 43 files changed
- 4 contributors
Commits on Nov 30, 2024
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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>
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Commits on Dec 23, 2024
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* Use symbols on --print, instead of integers
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Commits on Jan 9, 2025
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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>
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Commits on Jan 11, 2025
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Commits on Jan 13, 2025
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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
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Commits on Aug 5, 2025
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Commits on Jan 31, 2026
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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
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