Continuing from September and October, here’s a running list of updates this month.
Features / Enhancements
- Add basic support for v3000 molfiles, including for large molecules by ghutchis · Pull Request #1765 · OpenChemistry/avogadrolibs · GitHub
- Fix manipulate dialog - rotate around origin, molecule center, selection center by ghutchis · Pull Request #1774 · OpenChemistry/avogadrolibs · GitHub
- Update the template tool to place ligands or functional groups by ghutchis · Pull Request #1777 · OpenChemistry/avogadrolibs · GitHub
- Parse Orca electronic spectra by ghutchis · Pull Request #1797 · OpenChemistry/avogadrolibs · GitHub
- Parse NMR spectra from Orca by ghutchis · Pull Request #1799 · OpenChemistry/avogadrolibs · GitHub
- Calculate and render dipole moments by ghutchis · Pull Request #1801 · OpenChemistry/avogadrolibs · GitHub
- Add HOMO and LUMO energies to properties by ghutchis · Pull Request #1803 · OpenChemistry/avogadrolibs · GitHub
- Read ORCA coordinate sets by ghutchis · Pull Request #1808 · OpenChemistry/avogadrolibs · GitHub
- Edit molecule name, charge, and spin in properties by ghutchis · Pull Request #1810 · OpenChemistry/avogadrolibs · GitHub
Rendering Improvements
- Use flying edges for mesh generation by perminder-17 · Pull Request #1741 · OpenChemistry/avogadrolibs · GitHub
- Allow semi-transparent ball-and-sticks and vdw rendering by ghutchis · Pull Request #1783 · OpenChemistry/avogadrolibs · GitHub
- Add opacity to the licorice rendering by ghutchis · Pull Request #1789 · OpenChemistry/avogadrolibs · GitHub
Bug Fixes
- Fix plugin downloader by matterhorn103 · Pull Request #1767 · OpenChemistry/avogadrolibs · GitHub
- ENH/BUG: Code Clean Up, Optimization, Documentation by TactfulDeity · Pull Request #1779 · OpenChemistry/avogadrolibs · GitHub
- Handle upper-case [ATOMS] line in Molden files from Cfour by ghutchis · Pull Request #1785 · OpenChemistry/avogadrolibs · GitHub
- Ensure "split" buttons don't create a transparent background by ghutchis · Pull Request #531 · OpenChemistry/avogadroapp · GitHub
Documentation
- Add beta flatpak link and installation guide by matterhorn103 · Pull Request #106 · Avogadro/two.avogadro.cc · GitHub
- Finish overhaul of build documentation by matterhorn103 · Pull Request #105 · Avogadro/two.avogadro.cc · GitHub
Build Fixes
- Flatpak: Massively simplify build process by using the normal upstream build, add beta by matterhorn103 · Pull Request #172 · flathub/org.openchemistry.Avogadro2 · GitHub
- Add flatpak workflow for GitHub Actions by matterhorn103 · Pull Request #1772 · OpenChemistry/avogadrolibs · GitHub
- Switch AppImage build to use the new linuxdeploy tool by ghutchis · Pull Request #1775 · OpenChemistry/avogadrolibs · GitHub
- Bumping to Qt 6.8 (latest LTS) for Mac and Windows builds by ghutchis · Pull Request #1751 · OpenChemistry/avogadrolibs · GitHub