New Features

• Docs: Launch Sphinx-based manual (#2883)
• TDDFPT: Pseudopotentials, GAPW, GPW, and forces (#2895, #2932 , #2940, #3011, #3110, #3122)
• RI-HFX for K-points (with gradients and ADMM) (#2998)
• ADMM: input short cuts (#3118)
• Long-range quantum computing (WF) in short-range DFT embedding (#2924)
• Active space: Implement ERI calculation using half-transformed integrals (#3082)
• GW: open-shell periodic GW (#2920, #3045, #3125)
• G0W0/SOC: bandstructure, PDOS, local bandgap, periodic (#2994, #3130)
• NNP: Helium-Solute for interaction (#3043)
• Time-dependent Field for EMD (#3081)

New Libraries

• Add experimental support for DLA-Future eigensolver (#3143)
• Enabling calculations with ECPs libgrpp library (#3147)

Breaking Changes

• Remove SINGLE_PRECISION_MATRICES keyword (#3096, #3140)
• Abort run by default on SCF convergence failure (#3148)
• Drop support for NDEBUG (#3172)
• Production docker files moved to new repository (#3083)
• MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword (#2981)
• Drop CMake option CP2K_BUILD_DBCSR (#3044)

Fixes

• Correct LnPP2 Basis sets. Some typos corrected Jun-Bo Lu (#3100, #3102)
• Fix Wannier localization when using LOW SPIN ROKS (#3108)
• XAS_TDP: Fix bug leading to crashes when n_ranks>>>nex_atom (#2908)
• EMD + Time Dependent Electric Field (#3016)
• Fix parsing atom sites from CIF files (#3092)
• Fix parsing of CHARMM General Force Fields (#2956)