We are pleased to announce the latest release of Avogadro, including piles of
bug fixes and feature enhancements.
As part of the release, we've made it easier to download scripts and data,
including new input generators, molecule fragments, and build and analysis
commands. These scripts make it much easier to integrate Avogadro with many
open source chemistry Python tools, including RDKit, ASE, etc.
Draft developer documentation can be found at https://two.avogadro.cc
If you have comments or suggestions, please join us at https://discuss.avogadro.cc
We anticipate several more releases over the summer and early fall 2021.
Features
- Bring back "insert framgent" builder from Avogadro v1 ghutchis (591)
- New docs on http://two.avogadro.cc ghutchis (#568)
- Remove dependency on MoleQueue cryos (596)
- Initial Flatpak package kevinsmia1939
- Improved download widget ghutchis (534)
- Reorganize menus - fix 474 ghutchis (564)
- Export to SVG serk12 (588)
- Symmetry enhancements ghutchis (553)
- Added yaehmop with band structure calc psavery (339)
- Cp2k input ghutchis (383)
- OpenMM script builder plugin badarsh2 (343)
- Handle drag-and-drop of files to the window ghutchis
- Use native message / dialog boxes on Mac ghutchis
- Download entries from PDB ghutchis (575)
- Allow manipulate to rotate selected fragments ghutchis (594)
- Add bestFitPlane on Molecule dvermd (500)
- Add centerOfGeometry, centerOfMass and radius methods on Molecule dvermd (499)
- Reset view (camera) serk12 (450)
- Transparent support for ASE "extended XYZ" files ghutchis (603)
🐛 Bug Fixes
- Switch to using Python 3, fixing 431 ghutchis (462)
- Switch Open Babel calls to use CML and non-local numeric format (471)
- Save background color across sessions and set bg alpha for export ghutchis
- Add support for cut/copy/clear selected atoms ghutchis (510)
- Label toolbar windows for context menu ghutchis
- Make sure to send Extensions the setActiveWidget call ghutchis
- Make sure to install Qt image plugins on Mac and Windows ghutchis
- Fix 483 through stream-specific locale ghutchis (549)
- Fix a pile of rendering bugs on high-res by saving viewport ghutchis (556)
- Adjust font size for 2D measure labels on hires screens ghutchis (548)
- Make sure to check movie sizes for high-dpi screens ghutchis (570)
- Fixes silent export on save bug 439 anubh4v (517)
- Switch to the navigate tool after pasting coordinates over empty ghutchis (593)
- Fix 571 - ensure we read Gaussian files from file, not stream ghutchis (592)
- Fix symmetry detection with dummy atoms (e.g, ferrocene example) ghutchis (595)
🐍 Python Improvements
- Add support for a JSON list of selected atoms ghutchis (440)
- Simplify wheel building psavery (520)
- Update example Avogadro RPC script ghutchis
🧰 Maintenance
- Switch to using GitHub actions for continual builds ghutchis (461)
- Translations update from Weblate weblate
- Get rid of bits/stdc++ headers - non-portable GCC header ghutchis (463)
- Add fedora patches ghutchis (460)
- Allow use of HDF5 >= 1.12.0 berquist (488)
- Remove exit calls from qtaim code ghutchis (475)
- Switch to include spglib.h with no subdir - fixes build issues ghutchis (533)
- Update residues from LigandExpo ghutchis (572)
- Make VtkPlot more object-oriented psavery (379)
Credits
Thanks to many contributors, including: Andre870-hub, ImgBotApp,
KovalevArtem, NathanBnm, Padanian,
Pietro026, SantosSi, SoftwareByRedline, VeryTastyTomato, Z-Fikar,
Zaryob, adreasnow, ahmadubuntu, akyunus, amandadumi,
andhikapangestu29, anubh4v, badarsh2, berquist, borisfaure,
comradekingu, crlambda, cryos, dnandz, dvermd, ghutchis,
grsousajunior, hello-malaysia, imgbot, joanavieira8,
kevinsmia1939, koffevar, ludovicobesana, mirosnik1, niskala5570,
psavery, rezaalmanda, serk12, shivupa, tacostea, tiagomalho,
udopton, weblate, willow88, yavgech, Alex, Apostol Penkov, Editor
Do Sonic BR, Irina Puscas, J. Lavoie, Jacque Fresco, Jörg S, Kavin
Teenakul, Liu Tao, Michalis, My Random Thoughts, Oğuz Ersen, RIDHO
NURUL ADILLA, Szabolcs Kalapos, Talking Panda, Thomas Koller, Tymofij
Lytvynenko, fikril Ha, phlostically, rahul bahuguna