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Here you can see which new features / functionality are available in the released versions of CP2K

Trunk (10.0, development)

Features available or under development in the latest git version (

  • Migrate tensor operations to new sparse matrix library DBM (#1863)
  • Drop support for GCC 5 (#1878)
  • CDFT: forces based on Hirshfeld partitioning (#2111)


Released 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)


Released 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)


Released 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 (
  • Add support for Voronoi integration of electron density (
  • Add support for output of electron density in compressed BQB format (
  • 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)


Released December 24, 2019
  • SIRIUS: Plane Wave module with GPU support, see also this tutorial for Quantum ESPRESSO users.
  • xTB: Tight-binding module based on 10.1021/acs.jctc.7b00118
  • RPA / GW / MP2: migrated to DBCSR tensors.
  • HELIUM: New canonical worm algorithm based on 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


Released June 11, 2018 (r18464)

  • 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


Released October 24, 2017 (r18096)


Released October 5, 2016 (r17464)

  • Maximum Overlap Method (MOM)
  • Modified Atomic Orbitals (MAO) Analysis
  • Easier installation with an improved toolchain
  • Improved Development Tools: prettifier, API documentation
  • 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
  • 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


Released December 22, 2015 (r16462)

  • 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


Sub-release 2.6.2, September 16, 2015

  • Check the list of back-ported bug fixes here

Sub-release 2.6.1, May 1, 2015

  • Check the list of back-ported bug fixes here

Released December 22, 2014 (r14882)

  • 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
  • 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
  • Hirshfeld population analysis
  • DM and Charge Constraint Projection based ADMM


Released February 26, 2014 (r13637)

  • 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 …


Released June 13, 2013 (r13637)

  • 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


Released Sept 03, 2012 (r12358)


Released Oct 23, 2011 (r11883)


Released Oct 6, 2010 (r10280)


Released Sep 8, 2009 (r8918)

The commits until end 2011 can be viewed as a short animation .

version_history.txt · Last modified: 2022/05/19 13:58 by cahart