I anticipate a scheduled release on 23 October 2025 (“Mole Day” as part of National Chemistry Week here in the US) including a bunch of changes and fixes over the last few weeks.
Normally, I might push on to a 2.0-final release, but I’d like to get on to a release schedule of February, June, and October. That, and I really want people to test the auto-optimize tool before a polished 2.0 release.
Feature Enhancements:
- Show frozen atoms or constrained bonds, atoms, torsions in the property views by ghutchis · Pull Request #2279 · OpenChemistry/avogadrolibs · GitHub
- Add UI support for freezing X, Y, Z axis by ghutchis · Pull Request #2276 · OpenChemistry/avogadrolibs · GitHub
- and Add support for constraints and frozen Cartesian / XYZ atoms by ghutchis · Pull Request #20 · OpenChemistry/avogenerators · GitHub
- Enables constraints with ORCA input
- Use pixi if available to install Python and environments by ghutchis · Pull Request #2268 · OpenChemistry/avogadrolibs · GitHub
- Add auto optimize tool by ghutchis · Pull Request #2240 · OpenChemistry/avogadrolibs · GitHub
- Update animation tool with start and end frames by ghutchis · Pull Request #2058 · OpenChemistry/avogadrolibs · GitHub
- Update the about dialog to handle light-dark themes by ghutchis · Pull Request #624 · OpenChemistry/avogadroapp · GitHub
Bug Fixes:
- Fix selection of atoms in orthographic projection by ghutchis · Pull Request #2294 · OpenChemistry/avogadrolibs · GitHub
- Fix the logic - once installed with pixi, don't complain by ghutchis · Pull Request #2290 · OpenChemistry/avogadrolibs · GitHub
- Use the light or dark X icon for the molecule list by ghutchis · Pull Request #2289 · OpenChemistry/avogadrolibs · GitHub
- Fix/issue 509 add molecule button by Daniel-Aguila · Pull Request #2285 · OpenChemistry/avogadrolibs · GitHub
- Fix crash with undo / redo from template tool by ghutchis · Pull Request #2272 · OpenChemistry/avogadrolibs · GitHub
- Fix possible crashes in cube generation due to mutex locking by ghutchis · Pull Request #2267 · OpenChemistry/avogadrolibs · GitHub
- avogadroapp: Fix File → Close behavior (addresses OpenChemistry/avoga… by Daniel-Aguila · Pull Request #623 · OpenChemistry/avogadroapp · GitHub
- Don't start the forcefield setup at launch by ghutchis · Pull Request #2258 · OpenChemistry/avogadrolibs · GitHub
- Fix reading MO from Molden, including correct eV conversion by ghutchis · Pull Request #2237 · OpenChemistry/avogadrolibs · GitHub
- Read and write cube data and surfaces in cjson files by ghutchis · Pull Request #2230 · OpenChemistry/avogadrolibs · GitHub
- Make sure to read Mulliken partial charges from fchk files by ghutchis · Pull Request #2231 · OpenChemistry/avogadrolibs · GitHub
- fix(XYZ): fix parser of totalEnergy by e-kwsm · Pull Request #2225 · OpenChemistry/avogadrolibs · GitHub
Build Updates:
- fix: explicitly include <cassert> by e-kwsm · Pull Request #2288 · OpenChemistry/avogadrolibs · GitHub
- Add a lot more unit cell tests by ghutchis · Pull Request #2271 · OpenChemistry/avogadrolibs · GitHub
- Add calc unit tests by ghutchis · Pull Request #2269 · OpenChemistry/avogadrolibs · GitHub
- Fix UI and win installers by ghutchis · Pull Request #613 · OpenChemistry/avogadroapp · GitHub
- This provided both NSIS (exe) and MSIX installers for Windows
- refactor(lexicalCast)!: use std::optional for return value by e-kwsm · Pull Request #2232 · OpenChemistry/avogadrolibs · GitHub
- Add Qt6 packages for macOS and Windows by ghutchis · Pull Request #2234 · OpenChemistry/avogadrolibs · GitHub