Somehow I hadn’t created this yet.. I’ll blame a busy start to the term. As always if you’re looking for these updates, please install from the continuous releases.
These are mostly focused on bug fixes as we finish up the 2.0 final release, targeted at 06 Feb.
Feature Enhancements:
- Tweak the "Fill Unit Cell" and add "Fill Translational Cell" for DFT packages by ghutchis · Pull Request #2571 · OpenChemistry/avogadrolibs · GitHub
- Add support for reading elements from VASP OUTCAR formats by ghutchis · Pull Request #2567 · OpenChemistry/avogadrolibs · GitHub
- Read molfile / sdf conformers by ghutchis · Pull Request #2563 · OpenChemistry/avogadrolibs · GitHub
- Support pdb trajectories by ghutchis · Pull Request #2560 · OpenChemistry/avogadrolibs · GitHub
- Migrate to OpenGL 4.0 core profile by ghutchis · Pull Request #2548 · OpenChemistry/avogadrolibs · GitHub
- Orbital table - add "occupation" arrows instead of status by ghutchis · Pull Request #2542 · OpenChemistry/avogadrolibs · GitHub
- WIP: Add simple molecular dynamics by ghutchis · Pull Request #2527 · OpenChemistry/avogadrolibs · GitHub
- Implement alpha / beta orbitals in the table by ghutchis · Pull Request #2517 · OpenChemistry/avogadrolibs · GitHub
- Porting RPC code from Molequeue by ghutchis · Pull Request #699 · OpenChemistry/avogadroapp · GitHub
Performance Improvements:
- Optimizations for basis set calculations by ghutchis · Pull Request #2540 · OpenChemistry/avogadrolibs · GitHub
- (fairly good speed boosts when calculating / rendering orbitals and electron density)
Bug Fixes:
- Add a warning if attempting to fill a primitive cell by ghutchis · Pull Request #2569 · OpenChemistry/avogadrolibs · GitHub
- Fix incorrect layer info in CJSON by ghutchis · Pull Request #2568 · OpenChemistry/avogadrolibs · GitHub
- Make sure to include Qt6 icu.dll in Windows builds by ghutchis · Pull Request #2544 · OpenChemistry/avogadrolibs · GitHub
- Ensure end frame value is properly set in playertool by ghutchis · Pull Request #2539 · OpenChemistry/avogadrolibs · GitHub
- During animation and vibrations, don't update properties frequently by ghutchis · Pull Request #2536 · OpenChemistry/avogadrolibs · GitHub
- Add a guard against recursion for property tables by ghutchis · Pull Request #2535 · OpenChemistry/avogadrolibs · GitHub
- Redraw the plot when changing spectra shift and offset by ghutchis · Pull Request #2532 · OpenChemistry/avogadrolibs · GitHub
- Only request name updates when the dialog is open by ghutchis · Pull Request #2523 · OpenChemistry/avogadrolibs · GitHub
- Fix crash when using the align tool and switching molecules by ghutchis · Pull Request #2515 · OpenChemistry/avogadrolibs · GitHub
- Fix a crash when deleting atoms from an imported molecule by ghutchis · Pull Request #2513 · OpenChemistry/avogadrolibs · GitHub
- fix(Hdf5DataFormat): fix memory leak by e-kwsm · Pull Request #2511 · OpenChemistry/avogadrolibs · GitHub
- Running commands with pixi would fail because asyncExecute was called by ghutchis · Pull Request #2510 · OpenChemistry/avogadrolibs · GitHub
- Migrate the name code away from the model - hopefully less crash-prone by ghutchis · Pull Request #2509 · OpenChemistry/avogadrolibs · GitHub
- Improved Lammps import by e-kwsm · Pull Request #2504 · OpenChemistry/avogadrolibs · GitHub
- fix(UFF): clamp acos argument to avoid NaN by e-kwsm · Pull Request #2499 · OpenChemistry/avogadrolibs · GitHub
- feat(CrystalTools): enable rotateToStandardOrientation to convert cell to right-handed system by e-kwsm · Pull Request #2492 · OpenChemistry/avogadrolibs · GitHub
Build Updates:
- Add [[nodiscard]] to all read and write methods by ghutchis · Pull Request #2566 · OpenChemistry/avogadrolibs · GitHub
- Follow USE_PLOTTER including exported cmake file by ghutchis · Pull Request #2564 · OpenChemistry/avogadrolibs · GitHub
- Downgrade to Qt 6.8 LTS for backwards compatibility on Windows 10 by ghutchis · Pull Request #2553 · OpenChemistry/avogadrolibs · GitHub
- Update arrow rendering for force and dipoles by ghutchis · Pull Request #2545 · OpenChemistry/avogadrolibs · GitHub
- Use LC_NUMERIC=C for AppImage run script by ghutchis · Pull Request #2533 · OpenChemistry/avogadrolibs · GitHub
- Work to speed up Windows builds by ghutchis · Pull Request #2518 · OpenChemistry/avogadrolibs · GitHub
- Migrate oopGradient to gradients.h and use them in uff.cpp by ghutchis · Pull Request #2512 · OpenChemistry/avogadrolibs · GitHub
- refactor: tweak usage of std::max and std::min by e-kwsm · Pull Request #2502 · OpenChemistry/avogadrolibs · GitHub
- test: refactor UffGradientTest by e-kwsm · Pull Request #2494 · OpenChemistry/avogadrolibs · GitHub
Internationalization: