cp2k/cp2k: CP2K v2026.2

New Features DFT+U with k-points for Mulliken methods (#4855) Energy Correction Harris functional with k-points (#5031) Lowdin population analysis for k-points (#5045) Wavefunction extrapolation for k-point calculations (#4884, #4943, #4949, #5219) GExt wavefunction extrapolation (#5043, #5229) Adaptively Compressed Exchange (ACE) option to the HFX/ADMM ground-state path (#5238) Alternative smearing methods (#4958) Brownian chain molecular dynamics (BCMD) propagator for path integrals (#5247) DOS/PDOS with broadened output and k-point projections (#5287, #5299) K-point symmetry reduction (#5123, #5152, #5165, #5173) Input keyword for cutoff radius of HFX shortrange potential (#4945) Input keyword for L-BFGS optimizer print control (#5274) New output of NEB including relative energy plot and final structures (#5382) New output of final structure from optimization in CIF and EXTXYZ formats (#5118, #5140) New output of Hessian before mass weighting from revised vibrational analysis printout (#5395) Dimer initialization by reading molden files (#5312) Parse cell information from EXTXYZ for both initial geometry and each frame of reftraj run (#4960, #5401) Wrapping input atomic coordinates for each frame before calculation in a reftraj run (#5479) Per-thermal-region function for rescaling temperatures in MD (independent of thermostats) (#5002) Cell optimization with fixed volume (#5086) New Libraries Add openPMD output, including scientific metadata support (#4058, #4931, #4942, #5096) GauXC/Skala models (#5084) LibFCI active-space solver (#5167) Reintegrate with LIBXS, LIBXSTREAM, and LIBXSMM (#5343) Add libGint for Hartree–Fock exchange with CUDA acceleration (#5446) Breaking Changes Remove &MOTION/&CELL_OPT/TYPE; cell optimizations now always use DIRECT_CELL_OPT (#5257) Drop support for GCC 8 (#5290) Refactor DOS/PDOS input section (#5326) Remove obsolete Cython Python bindings (#5541) Remove EVAL_ENERGY_FORCES and EVAL_FORCES keywords in favor of EVAL under &MOTION/&MD/&REFTRAJ (#5401) An implementation of the FFTW3 interface may be turned into a hard dependency in a later release. Please consider compiling and CP2K with FFTW3, MKL, AOCL or any other library implementing this interface if you have not used it until now. (#5454) Fixes Fix issues in the native DFT-D4 implementation (#5030) Analytical periodic-subspace stress for 2D systems with ANALYTIC/MT (#5282)