Version History

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

Features available or under development in the latest git version (https://github.com/cp2k/cp2k)

The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.3.

The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.2.

The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.1.

• 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)

• Minor release to fix the outdated url for Spglib in the toolchain ( #2262 ).

• 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 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

• 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

• Sparse tensor framework based on DBCSR
• Flags __ELPA2 and __ELPA3 removed, instead use -D__ELPA=YYYYMM to specify library version.
• Constrained DFT, see FORCE_EVAL/DFT/QS/CDFT and FORCE_EVAL/MIXED/MIXED_CDFT
• Cubic scaling GW
• GW + image charge to compute electronic levels of a molecule on a metal surface
• Constraint cell optimization MOTION/CELL_OPT#CONSTRAINT

• 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

• 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

• Check the list of back-ported bug fixes here

• Check the list of back-ported bug fixes here

• 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

• 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 …

• 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

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