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)

• GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)

• GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)

• RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)

• RTP: Linear density delta kick and restart (#2543)

• RTP: Enabled ADMM with GAPW (#2729)

• Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)

• Intrinsic Atomic Orbitals (#2707)

• Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)

• k-points: Implementation of the DIIS/Diag. solver (#2721)

• TDDFPT: SOC absorption (#2859)

• GAPW triplet excitation energies and forces (#2837, #2861)

• EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)

• Add cell symmetry HEXAGONAL_GAMMA_120 (#2758)

• Grid: Rename backends, change default to CPU (#2772, #2775, #2778)

• Grid: Enable GPU acceleration for large basis sets (#2787, #2793)

• FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)

• Regtesting: Add --smoketest option (#2501)

• Add support for MPI Fortran 2008 bindings (#2486)

• Add support for Apptainer/Singularity containers (README)

• Add gradients for SOS-MP2 and RPA incl. benchmarks (#2208,#2271,#2473)
• TDDFT/Linear Response: Add GAPW/GAPW_XC and ADMM/GAPW options (#2200)
• TDDFT: Add excited state forces as property (#2363)
• RI-RPA: Allow for XC correction in ADMM RI-RPA (#2216)
• RTP: Velocity gauge and magnetic delta pulse (#2343)
• GW: Automatically extrapolate k-point mesh (#2229)
• xTB: Add vdW options (#2431)
• xTB: Fix electronic energy dependence on EPS_DEFAULT (#2287)
• Vibrational analysis: Raman Intensities (#2263)
• New pseudopotentials and basis sets (#2472, #2193)
• Improve NewtonX interface (#2443)
• Fist: Add LAMMPS style tabulated pair potentials (#2313)
• EC: Variational Density-Corrected DFT (DC-DFT) (#2322)
• Update active space interface (#2346)
• Helium: Add missing xyz output format (#2432)
• SIRIUS: Add support for libvdwxc (#2270)
• ELPA: Fix block size issue on GPU (#2407)
• Drop Support for MPI 2.0 (#2438)
• Add experimental CMake build system (#2364)
• Fix regtests on ARM64 (#1855)
• Start testing with Address Sanitizer (#2306)
• Start testing on macOS Apple M1 (sponsored by MacStadium)

This is a minor release to fix the outdated url for Spglib in the toolchain (#2262).

Since the actual source code has not changed the binaries from the previous 2022.1 release are still up-to-date.

• Migrate tensor operations to new sparse matrix library DBM (#1863)
• Add HIP support for PW (#1864)
• Drop support for GCC 5 (#1878)
• Add GAPW Voronoi integration (#1919)
• Remove deprecated sections LIBXC and KE_LIBXC (#1921)
• Add LibXC equivalents to ADMM exchange potentials (#1972)
• Improve support for metaGGA functionals (#1974)
• Use SPLA for offloading dgemm on GPUs in the mp2 module (#1951)
• TDDFT: enable state following using transition charge finger print (#1991)
• Add barostat for frozen atoms in absolute coordinate (#2000)
• Fix linkage of COSMA (#2021)
• Migrate to centralized __OFFLOAD_CUDA/HIP flags (#2027)
• Add low-scaling SOS-Laplace MP2 forces (#2031)
• Refactoring of basis set optimization code (#2068)
• Add k-points for the GW self-energy (#2073)
• CDFT: forces based on Hirshfeld partitioning (#2111)
• RPA: Add low-scaling gradients (#2131)
• MP2: Add more solvers (#2142)
• GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy (#2145)
• Print vibrational modes for Newton-X (#2146)
• Add partially occupied Wannier states (#2154)
• Voronoi integration: Mitigated issues with symmetric structures, more diagnostic output (#2171)
• Add GAPW_XC for TDDFPT energies (#2178)

• 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)

• Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU
• Upgrade to COSMA 2.5 (#1303)
• Add support for ARM64
• Drop support for GCC 6 (#1203)
• Upgrade to LibXC 5 and harmonize its input with built in functionals
• xTB/DFTB: Add stress tensor with efield
• Motion: Add space group symmetry
• Fix multi GPU by setting the active device consistently (#814)
• Fix MOLDEN output (#1335)
• XAS_TDP: Fix bug in open-shell SOC (#1304)
• PINT: Fix conserved quantity in PINT-RPMD restart (#1290)
• ELPA: As a precaution use only for large matrices by default (#1444)
• libvori: Augmented .voronoi file format provides improved support for TRAVIS (e.g. for spectra simulations)

• 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)

• SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
• xTB: Tight-binding module based on doi:10.1021/acs.jctc.7b00118.
• RPA / GW / MP2: migrated to DBCSR tensors.
• HELIUM: New canonical worm algorithm based on doi:10.1103/PhysRevE.74.036701.
• XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT.
• NEGF: Contact-specific temperature, correct shift and scale factors.
• S-ALMO: Major refactoring, added wide variety of options.
• CDFT: Cleanup and bug fixing.
• FPGA interface for pw FFT.
• Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm.
• The cp2k_shell was integrated into the main binary, simply call cp2k with -s or --shell.
• Development moved from SVN to Git.