• Fix MacOS build (#1316)
• Add NEWTONX interface (#1794)
• Add Gromacs QM/MM support (see also)
• Add experimental support for HIP and OpenCL to DBCSR
• Adopt BSD3 license for new performance critical code (#1632)
• Add GAL21 forcefield (#1579)
• Upgrade to MPI_THREAD_SERIALIZED (#1564)
• Add new pseudopotentials and basis sets (#1547, #1551)
• Add analytical derivatives of the MO coefficients wrt nuclear coordinates (#1706)
• Add forces for RI-HFX (#1688)
• Add forces for TDDFT (#1670, #1759)
• Regularized RI for periodic GW (#1776)
• Add beadwise constraints to PINT (#1734)
• Add analytical stress tensor for NNP (#1783)
• Add ghost particles and tip scan for xTB (#1578)
• Add forces and stress tensor for MP2-based double-hybrids (#1647)
• Rewrite regtesting script in Python, arguments changed slightly (#1548)