cp2k/cp2k: CP2K v2026.2

Published July 15, 2026 | Version v2026.2

Software Open

1. Paul Scherrer Institut (PSI)
2. University of Zurich
3. Intel Extreme Computing Software and Systems
4. Uni Paderborn
5. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden, Rossendorf (HZDR)
6. CSCS
7. HPE Switzerland
8. ETH Zurich
9. @eth-cscs
10. University of Cambridge

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)

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)

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)

Files

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cp2k/cp2k-v2026.2.zip md5:78a21a8448719f8b9ccd2ed330c2182e	101.3 MB	Preview Download