Avogadro 1.96.0
Changes
We are pleased to announce the latest release of Avogadro, including piles of bug fixes and feature enhancements, including contributions from @aerkiaga as part of Google Summer of Code.
Thanks to many for suggestions, bug reports, and discussions.
Draft developer documentation can be found at https://two.avogadro.cc
As part of this release, we have an official AppImage build for Linux, as well as a code-signed release for macOS.
If you have comments or suggestions, please join us at https://discuss.avogadro.cc and as always, help and contributions
in many forms are very welcome, particularly if you'd like to help with user documentation or website developement.
✨ Features
- Insert DNA/RNA dialog @ghutchis (#909)
- Render close contacts @aerkiaga (#898)
- Create new layer from selection @ghutchis (#899)
- Tweak the mesh lighting .. now lights "from the top" @ghutchis (#880)
- Add an initial config widget to set mesh colors and opacity @ghutchis (#877)
- Import and retain space group information @ghutchis (#875)
- Write Gaussian cube files @ghutchis (#873)
- Add plugin to focus or unfocus selection @aerkiaga (#868)
- Implement close contact perception logic @aerkiaga (#862)
- Add formal charge to atom property tables @ghutchis (#839)
- Add support for formal charges @aerkiaga (#831)
- Add setting to reverse direction of scroll-to-zoom @ghutchis (#778)
- Tweak icons for label editor and selection @ghutchis (#776)
- Add tooltips to tools @ghutchis (#777)
- Add label editor to create custom labels @serk12 (#740)
- Add a copy graphics action
🚀 Performance Fixes
- Subgraph rewrite @aerkiaga (#878)
- Approximate cartoon B-spline from a small local neighborhood @aerkiaga (#860)
- Bond graph optimization @aerkiaga (#832)
- Faster bond perception @aerkiaga (#829)
- Optimize secondary structure @aerkiaga (#833)
🐛 Bug Fixes
- Add .cjson extension to files if none is present
- Update atomic masses @ghutchis (#894)
- Fix layer memory crash @ghutchis (#876)
- Fix memory leak with OpenGL: Detaching and deleting shaders/programs on updates @octycs (#855)
- Remove call for Core::Molecule rendering to eliminate casting @ghutchis (#871)
- Fix reading generic file formats with Open Babel @ghutchis (#848)
- Fix erratic editing behavior @aerkiaga (#819)
- Solve problems writing files with no extension @ghutchis (#835)
- Convert 2-letter PDB symbols to appropriate case @aerkiaga (#830)
- Fix Manipulation and Bond Centric Manipulation tools @aerkiaga (#825)
- Fall back to Wikipedia method for dihedral angles @ghutchis (#808)
- Be careful about assign or copy from molecules with no layers @ghutchis (#806)
- Disable dynamic bonding during animation @ghutchis (#767)
- Try to use 'python' in the path as a fallback @ghutchis (#746)
🧰 Maintenance
- Fix Valgrind uninitialized errors @aerkiaga (#887)
- Add tests using various sanitizers @ghutchis (#888)
- Make sure to sign and notarize the Mac build @ghutchis (#893) (#885)
- Only build overlayaxes if USE_OPENGL is enabled @ghutchis (#879)
- Try using Windows 2019 to build wheels @ghutchis (#861)
- Create Codacy scans @ghutchis (#850)
- test ">=0" within machine precision (>-EPS) @drew-parsons (#813)
- Add defaultBehavior method to render plugins @serk12 (#807)
- Update setup.py with long description from README.md and URLs @ghutchis (#750)
📚 Translations
- Translations update from Hosted Weblate @weblate
- Automated translation updates @github-actions (#853)
- Minor tweaks to the automated pull request @ghutchis (#761)
Credits
Thanks to many contributors, including: @HoangTuan110, @Lisapple, @M3CG, @SantosSi, @aerkiaga, @comradekingu, @drew-parsons, @ejatjon, @ersen0, @ghutchis, @github-actions, @github-actions[bot], @milotype, @nicolasfella, @octycs, @ovari, @rezaalmanda, @serk12, @urkawa, @weblate, J. Lavoie, Pa, Temuri Doghonadze, phlostically and 刘韬