- Fix bug affecting ADMM on GPUs (#893)
- Fix bug affecting Amber dihedrals (#984)
- Drop support for Python 2 and non-OpenMP builds
- Add interfaces to GRRM17 and SCINE codes
- Add support for Cosma (https://github.com/eth-cscs/COSMA)
- Add support for Voronoi integration of electron density (https://brehm-research.de/voronoi)
- Add support for output of electron density in compressed BQB format (https://brehm-research.de/bqb)
- OpenMP refactoring and speed-ups for one electron integrals
- Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM
- Harris functional based on Kohn-Sham density
- TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
- NNP: Behler-Parrinello Neural Network Potentials
- XAS_TDP: Add OT solver and improve performance
- mGGA: Add stress tensor and fix bug (#1116)
- QMMM: Add benchmarks and speedup GEEP with OpenMP
- LS: Add sign calculation based on submatrix method
- ALMO: Add trust region methods
- RI-HFX: Add resolution of identity for Hartree-Fock exchange
- RPA/GW/MP2: Several optimizations and refactoring to low-scaling implementation
- CUDA: GPU acceleration of collocate and integrate grid operations (experimental)