Changelog

2026.2 (Draft)

New Features

  • DFT+U with k-points for Mulliken methods (#4855)

  • 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)

  • DOS/PDOS with broadened output and k-point projections (#5287, #5299,)

  • K-point symmetry reduction (#5123, #5152, #5165, #5173)

  • TODO

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)

  • TODO

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)

  • TODO

Fixes

  • Fix issues in the native DFT-D4 implementation. (#5030)

  • TODO

2026.1 (January 6, 2026)

New Features

  • Add new BASIS_AUG_MOLOPT and BASIS_RI_AUG_MOLOPT basis sets (all electron) (#4354)

  • Active Space: Added a new longrange truncated potential for the ERI (#4357)

  • Activate handling of GTH-SOC PP in Sirius (#4363)

  • Better availability of occupied orbital eigenvalues from OT (#4364)

  • CNEO-DFT energy and force (#4403, #4420)

  • Sternheimer BSE (1. Version with W matrix given) (#4445)

  • SF-TDDFT implementation (#4446)

  • PAO-ML: Migrate to NequIP framework (#4461)

  • GAPW DC-DFT + EC EXTERNAL (#4502)

  • NEGF: New method to extract the matrix Hamiltonians for electrodes (#4520, #4636)

  • precommit: Add Fortitude linter (#4523)

  • RT-TDDFT+RT-BSE : Fourier Transform Outputs (#4527)

  • RIXS: Open-Shell (#4533)

  • Add interface to the MiMiC framework for multiscale simulations (#4546)

  • Restricted Space Excitations for TDDFPT (#4560, #4588)

  • Vibronic spectroscopy post-processing tools (#4581)

  • Add extended XYZ format for trajectories (#4601)

  • Add MAX_FILE_SIZE_MB keyword to MO_CUBES section (#4603)

  • Implementation of moments for k-point calculations (#4621)

Breaking Changes

  • Remove Makefile (#4618)

  • Remove QUIP (#4616)

  • Some remaining issues with Intel compilers and CMake (#4550)

Fixes

  • Fix missing (zero) orbital eigenvalues in the MOLDEN output (#4364)

  • Fix gradient for peridic systems with tblite(#4397)

  • Fix stress tensor in tblite (#4406)

  • Fix force constant in vibrational analysis (#4427)

  • Fix molecule indexing when using MULTIPLE_UNIT_CELL (#4437)

  • Fix HFX initialization performance issue (#4455)

  • Fix 3PNT linesearch for CG in GEO_OPT (#4665)

2025.2 (July 23, 2025)

New Features

  • TDDFPT: Add exciton descriptors (#3847)

  • Efield implementation for xTB (#3883)

  • Atom code: Add option to write xmgrace wavefunction file (#3962)

  • GFN-xTB (#4005, #4190, #4209, #4242)

  • Read/write external energy derivatives from/to trexio files (#4009, #4074)

  • Pseudopotentials: Add 5f-in-core for trivalent and tetravalent actinides (#4068)

  • Pseudopotentials: Add ccECP (#3940)

  • RTBSE : Padé FT Refinement (#4115)

  • HP-DFT modules and regtests (#4138)

  • Add option to print space groups (#4271)

  • Add SIRIUS DFTD3 and DFTD4 support (#4277)

  • Atomic polarization tensors via numerical differentiation (#4287)

  • RI-HFXk: Various improvements (#4291)

  • Resonant Inelastic X-ray Spectroscopy (RIXS) Module (#4315)

New Libraries

  • Improve DLA-Future integration (#4169, #4269)

  • Upgrade to DeePMD 3.1.0 and switch to PyTorch backend (#3893, #4310)

  • Make GRPP an internal dependency (#3966)

  • Interface for greenX library (#4078)

  • Add ace support (#4182)

Breaking Changes

  • Remove old TDDFPT code (#4066)

  • Restore old format for writing forces to .xyz files (#4294)

  • RTBSE: Input structure changed (#3918)

Fixes

  • Fix occurrence of ghost states with SVDs (#3911)

  • Speedup loading of NequIP and Allegro models (#3912)

  • TDDFPT%MGRID bug fix for GAPW (#3967)

  • Fix typo in data/BASIS_ccGRB_UZH (#4017)

2025.1 (January 1, 2025)

New Features

  • BSE: Optical spectra, BSE@evGW(0), and lots more (#3628, #3659, #3781, #3793, #3815)

  • Real time Bethe-Salpeter Propagation (#3691)

  • Harris and EHT methods incl. LS solver (#3665, #3780, #3790)

  • Print wannier states coefficients in AO basis (#3683, #3687)

  • Add Z-matrix formalism and EVERY_N_STEP keyword for linear response (#3689, #3692)

  • RPA based SIGMA Functionals (#3695)

  • Framework to calculate response forces for external energy expressions based on KS orbitals (#3721)

  • PAO: Add prediction from equivariant PyTorch models (#3738)

  • gfn0-xTB and parallel DFT-D4 (#3765, #3679, #3685)

  • Smeared occupation TDA (#3829)

  • GW: Add keywords SIZE_LATTICE_SUM and KPOINTS_W (#3833)

New Libraries

Breaking Changes

  • Weighting of RSMD colvar is modified for the case of subsystem = list (#3818)

Fixes

  • Re-init FFT scratch in case of PW env changes (#3661)

  • Add asserts after malloc and realloc in DBM and grid code (#3706)

  • Fix segmentation fault when performing CDFT-MD with many constraints (#3711)

  • Fix thread-safety in fft_tools (#3729)

  • Fix access to unallocated arrays in pme, spme, and ewalds (#3733)

  • Fix handling of empty file names in the input (#3758)

  • Fix bug in TDDFPT/Davidson restart (#3821)

  • Fix bug in RTP/EMD restart (#3637)

  • Add initialization step to i-Pi which some clients expect (#3747)

2024.3 (September 9, 2024)

This is a minor release to fix an issue with the PW environment that can lead to stalls during MD (https://github.com/cp2k/cp2k/issues/3661).

Since this only affects MPI jobs, the ssmp binaries from the previous 2024.2 release are still up-to-date.

2024.2 (August 6, 2024)

New Features

New Libraries

Breaking Changes

  • Increase ScaLAPACK default block size to 64 (#3184)

  • Remove BROYDEN_MIXING_NEW option (#3346)

  • Remove KP_RI_EXTENSION_FACTOR" keyword (#3223)

  • Mark support for QUIP and PEXSI as deprecated (#3600)

Fixes

  • Fix oscillator strength for TDDFT+SOC within length and velocity representation (#3201)

  • External potential: Do not re-parse potential function at each grid-point (#3204)

  • PWDFT: Print the band gap and total energy (#3211)

  • Fix bug #3218 in screening of hfx derivatives (#3221)

  • Fix bug #3217 in printout of eigenvalues and eigenvectors (#3230)

  • Improve element comparison in reftraj (#3337)

  • Allegro: Fix parallelization with virials (#3445)

  • FFTW: Fix import/export wisdom file (#3492, #3496)

2024.1 (January 3, 2024)

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

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)

2023.2 (July 28, 2023)

  • 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)

2023.1 (January 1, 2023)

  • 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)

2022.2 (October 4, 2022)

  • Minor release to fix the outdated url for Spglib in the toolchain (#2262).

2022.1 (July 8, 2022)

  • 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)

9.1 (December 31, 2021)

  • 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)

8.2 (May 28, 2021)

  • 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)

8.1 (December 30, 2020)

  • 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)

7.1 (December 24, 2019)

  • SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.

  • xTB: Tight-binding module based on

  • RPA / GW / MP2: migrated to DBCSR tensors.

  • HELIUM: New canonical worm algorithm based on .

  • 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

6.1 (June 11, 2018)

  • Projection-operator adiabatization (POD) method

  • CP2K can now do Plane Wave calculations using CPU and GPU, based on an electronic structure library SIRIUS

  • Include NVIDIA P100 kernels for DBCSR

  • Update toolchain

  • Prevent ELPA diagonalization crashes with small matrices and/or large core counts

  • Faster routines for reading and writing cube files using MPI I/O

  • Docker based tests

5.1 (October 24, 2017)

  • Sparse tensor framework based on DBCSR

  • Flags __ELPA2 and __ELPA3 removed, instead use -D__ELPA=YYYYMM to specify library version.

  • Constrained DFT, see CDFT and MIXED_CDFT

  • Cubic scaling GW

  • GW + image charge to compute electronic levels of a molecule on a metal surface

  • Constraint cell optimization CP2K_INPUT.MOTION.CELL_OPT.CONSTRAINT

4.1 (October 5, 2016)

  • Maximum Overlap Method (MOM)

  • Modified Atomic Orbitals (MAO) Analysis

  • Easier installation with an improved toolchain

  • Improved Development Tools: prettifier, API documentation

  • Improved Coding Standards

  • More collective variables

  • Transport with Omen: improvements

  • libcp2k.h interface (C/C++ header)

  • Remote Memory Access (RMA) for future architectures

  • Various performance improvements and bug fixes

  • GTH-PBE pseudopotentials for the Lanthanide elements

  • Polarized Atomic Orbitals from Machine Learning (PAO-ML)

  • Cubic-scaling RPA

  • Fast method for periodic ERI reducing overhead of image charge correction in QM/MM and used in cubic-scaling RPA

  • Drop support for PLUMED 1.3 (PLUMED 2.x is now required)

  • Improved linear scaling (LS) DFT MD with curvy steps

  • Support for Hybrid density functionals in TDDFT

3.0 (December 22, 2015)

  • Improvement of the Path integral code and use of PIGLET thermostat

  • Workaround for ifort ‘feature’ leading to incorrectly ignored 1-4 interactions in classical MD simulations.

  • Gradients for MP2 in the unrestricted case

  • Current output for EMD

  • constant E/D simulations

  • RMA based DBCSR

  • Improved portability (xlf90)

  • G0W0 and eigenvalue self-consistent GW

  • Improved testing: the make target ‘test’ will now regtest the code

  • Basic k-point functionality for GGA DFT

  • Faster TRS4 for semi-empirical runs.

  • Interface to the PEXSI library

  • PLUMED 2.0 interface

  • Interface to ELPA2015 ELPA

  • Filtered Basis method

  • More optimized CUDA kernels

  • Coupling with the quantum transport code OMEN

  • Implicit Poisson solver, with dielectric, and different boundary conditions

  • Rho mixing for LS SCF enabled

  • Speedup for LRIGPW method

  • Support for the ASE Python toolkit.

  • Updated toolchain

  • Saveguard against known issue with CUDA cufft 7.0

  • Polarized atomic orbitals

  • REPEAT variant of the RESP atomic charge fitting method

  • Streamlined error handling

  • Support for Intel’s libxsmm

  • Various bug fixes

2.6 (December 22, 2014)

  • Allowing GPU acceleration for full matrix multiplies by using the DBCSR multiply routines

  • RTP and EMD with Hartree-Fock exchange and ADMM NONE

  • Improved FULL_SINGLE_INVERSE preconditioner and linear scaling PRECOND_SOLVER INVERSE_UPDATE for large systems

  • Self-consistent continuum solvation (SCCS) model

  • K-points (partial implementation for some methods)

  • Improved linear scaling routines.

  • Improved RPA frequency integration methods.

  • QUIP Manybody potential

  • Optimization of LRI basis sets

  • Full Fortran 2003 compliance

  • Various bug-fixes, refactoring, and speed-ups

  • Collection of production grade parameters (basis-sets, pseudo-potentials, etc.)

  • File discovery mechanism (controllable via compile flag -D__DATA_DIR or environment variable $CP2K_DATA_DIR )

  • New build-system, replaced makedepf90 with novel makedep.py

  • Started splitting code into sub-directories (packages) with well defined dependencies among each other

  • Auto-tunning framework for DBCSR cuda-kernels and many readily optimized kernel-parameters

  • QM/MM for DFTB

  • LRIGPW

  • Hirshfeld population analysis

  • DM and Charge Constraint Projection based ADMM

2.5 (February 26, 2014)

  • MP2 gradients and stress

  • emacs plugin for input syntax highlighting (→ CP2K Tools)

  • vim plugin for input syntax highlighting (→ CP2K Tools)

  • Post-SCF linear response, including Raman

  • Energy use framework for Cray

  • RI-MP2 auxiliary basis optimization

  • Global optimization of geometries

  • SCP tight binding

  • Relativistic corrections for atomic blocks

  • CUDA enabled DBCSR

  • Improved OMP parallelism

  • Tree Monte Carlo: additional parallelism in MC

  • ALMO: linear scaling for molecular systems

  • Removed internal ELPA, using it as an external library instead

  • Integrated molecular basis set optimization

  • Langevin dynamics regions

  • DCD dump option for an aligned cell (allows a reconstruction of scaled coordinates)

  • and many bug fixes …

2.4 (June 13, 2013)

  • GPW-MP2 & RPA

  • Adaptive QM/MM

  • Non-local vDW functionals, PBEsol

  • Integrated basis set optimisation

  • Support for non-linear core corrected pseudos

  • Additional linear scaling algorithms and properties

  • Possibility of using image charges

  • Periodic RESP charges

  • PLUMED support

  • ELPA eigensolver support

  • libxc support

  • Improved ifort/MKL support

  • Process topology mapping for Cray Gemini

2.3 (Sept 03, 2012)

2.2 (Oct 23, 2011)

2.1 (Oct 6, 2010)

2.0 (Sep 8, 2009)