====== Version History ====== Here you can see which new features / functionality are available in the released versions of CP2K ===== Trunk (development) ===== Features available or under development in the latest git version (https://github.com/cp2k/cp2k) ===== 2024.3 ===== == Released September 9, 2024 == The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.3. ===== 2024.2 ===== == Released August 6, 2024 == The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.2. ===== 2024.1 ===== == Released January 3, 2024 == The release notes are at https://github.com/cp2k/cp2k/releases/tag/v2024.1. ===== 2023.2 ===== == Released July 28, 2023 == * GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ([[ https://github.com/cp2k/cp2k/pull/2639 | #2639 ]], [[ https://github.com/cp2k/cp2k/pull/2831 | #2831 ]]) * GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ([[https://github.com/cp2k/cp2k/pull/2848 | #2848]]) * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https://github.com/cp2k/cp2k/pull/2623 | #2623 ]], [[ https://github.com/cp2k/cp2k/pull/2744 | #2744 ]]) * RTP: Linear density delta kick and restart ([[ https://github.com/cp2k/cp2k/pull/2543 | #2543 ]]) * RTP: Enabled ADMM with GAPW ([[ https://github.com/cp2k/cp2k/pull/2729 | #2729 ]]) * Implementation of the NVPT for APTs and AATs in velocity form ([[ https://github.com/cp2k/cp2k/pull/2568 | #2568 ]], [[ https://github.com/cp2k/cp2k/pull/2561 | #2561 ]]) * Intrinsic Atomic Orbitals ([[ https://github.com/cp2k/cp2k/pull/2707 | #2707 ]]) * Machine Learning: Add PyTorch interface, Nequip and Allegro models ([[https://github.com/cp2k/cp2k/pull/2420 | #2420 ]], [[ https://github.com/cp2k/cp2k/pull/2528 | #2528 ]], [[ https://github.com/cp2k/cp2k/pull/2722 | #2722 ]]) * k-points: Implementation of the DIIS/Diag. solver ([[ https://github.com/cp2k/cp2k/pull/2721 | #2721 ]]) * TDDFPT: SOC absorption ([[ https://github.com/cp2k/cp2k/pull/2859 | #2859 ]]) * GAPW triplet excitation energies and forces ([[ https://github.com/cp2k/cp2k/pull/2837 | #2837 ]], [[ https://github.com/cp2k/cp2k/pull/2861 | #2861 ]]) * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https://github.com/cp2k/cp2k/pull/2780 | #2780 ]]) * Add cell symmetry ''HEXAGONAL_GAMMA_120'' ([[ https://github.com/cp2k/cp2k/pull/2758 | #2758 ]]) * Grid: Rename backends, change default to ''CPU'' ([[ https://github.com/cp2k/cp2k/pull/2772 | #2772 ]], [[ https://github.com/cp2k/cp2k/pull/2775 | #2775 ]], [[ https://github.com/cp2k/cp2k/pull/2778 | #2778 ]]) * Grid: Enable GPU acceleration for large basis sets ([[ https://github.com/cp2k/cp2k/pull/2787 | #2787 ]], [[ https://github.com/cp2k/cp2k/pull/2793 | #2793 ]]) * FM: Add experimental support for [[ https://docs.nvidia.com/hpc-sdk/cusolvermp | NVIDIA cuSOLVERMp ]] ([[ https://github.com/cp2k/cp2k/pull/2860 | #2860 ]]) * Regtesting: Add ''--smoketest'' option ([[ https://github.com/cp2k/cp2k/pull/2501 | #2501 ]]) * Add support for MPI Fortran 2008 bindings ([[ https://github.com/cp2k/cp2k/pull/2486 | #2486 ]]) * Add support for [[ https://apptainer.org/ | Apptainer/Singularity ]] containers ([[ https://github.com/cp2k/cp2k/blob/master/tools/apptainer/README.md | README ]]) ===== 2023.1 ===== == Released January 1, 2023 == * Add gradients for SOS-MP2 and RPA incl. benchmarks ([[ https://github.com/cp2k/cp2k/issues/2208 | #2208 ]],[[ https://github.com/cp2k/cp2k/issues/2271 | #2271 ]],[[ https://github.com/cp2k/cp2k/issues/2473 | #2473 ]]) * TDDFT/Linear Response: Add GAPW/GAPW_XC and ADMM/GAPW options ([[ https://github.com/cp2k/cp2k/issues/2200 | #2200 ]]) * TDDFT: Add excited state forces as property ([[ https://github.com/cp2k/cp2k/issues/2363 | #2363 ]]) * RI-RPA: Allow for XC correction in ADMM RI-RPA ([[ https://github.com/cp2k/cp2k/issues/2216 | #2216 ]]) * RTP: Velocity gauge and magnetic delta pulse ([[ https://github.com/cp2k/cp2k/issues/2343 | #2343 ]]) * GW: Automatically extrapolate k-point mesh ([[ https://github.com/cp2k/cp2k/issues/2229 | #2229 ]]) * xTB: Add vdW options ([[ https://github.com/cp2k/cp2k/issues/2431 | #2431 ]]) * xTB: Fix electronic energy dependence on EPS_DEFAULT ([[ https://github.com/cp2k/cp2k/issues/2287 | #2287 ]]) * Vibrational analysis: Raman Intensities ([[ https://github.com/cp2k/cp2k/issues/2263 | #2263 ]]) * New pseudopotentials and basis sets ([[ https://github.com/cp2k/cp2k/issues/ | #2472 ]], [[ https://github.com/cp2k/cp2k/issues/2193 | #2193 ]]) * Improve NewtonX interface ([[ https://github.com/cp2k/cp2k/issues/2443 | #2443 ]]) * Fist: Add LAMMPS style tabulated pair potentials ([[ https://github.com/cp2k/cp2k/issues/2313 | #2313 ]]) * EC: Variational Density-Corrected DFT (DC-DFT) ([[ https://github.com/cp2k/cp2k/issues/2322 | #2322 ]]) * Update active space interface ([[ https://github.com/cp2k/cp2k/issues/2346 | #2346 ]]) * Helium: Add missing xyz output format ([[ https://github.com/cp2k/cp2k/issues/2432 | #2432 ]]) * SIRIUS: Add support for libvdwxc ([[ https://github.com/cp2k/cp2k/issues/ | #2270 ]]) * ELPA: Fix block size issue on GPU ([[ https://github.com/cp2k/cp2k/issues/2407 | #2407 ]]) * Drop Support for MPI 2.0 ([[ https://github.com/cp2k/cp2k/issues/2438 | #2438 ]]) * Add experimental CMake build system ([[ https://github.com/cp2k/cp2k/issues/2364 | #2364 ]]) * Fix regtests on ARM64 ([[ https://github.com/cp2k/cp2k/issues/1855 | #1855 ]]) * Start testing with Address Sanitizer ([[ https://github.com/cp2k/cp2k/issues/2306 | #2306 ]]) * Start testing on macOS Apple M1 (sponsored by [[https://www.macstadium.com/opensource|MacStadium]]) ===== 2022.2 ===== == Released October 4, 2022 == * Minor release to fix the outdated url for Spglib in the toolchain ([[https://github.com/cp2k/cp2k/issues/2262| #2262 ]]). ===== 2022.1 ===== == Released July 8, 2022 == * Migrate tensor operations to new sparse matrix library DBM ([[ https://github.com/cp2k/cp2k/issues/1863 | #1863 ]]) * Add HIP support for PW ([[ https://github.com/cp2k/cp2k/issues/1864 | #1864 ]]) * Drop support for GCC 5 ([[ https://github.com/cp2k/cp2k/issues/1878 | #1878 ]]) * Add GAPW Voronoi integration ([[ https://github.com/cp2k/cp2k/issues/1919 | #1919 ]]) * Remove deprecated sections LIBXC and KE_LIBXC ([[ https://github.com/cp2k/cp2k/issues/1921 | #1921 ]]) * Add LibXC equivalents to ADMM exchange potentials ([[ https://github.com/cp2k/cp2k/issues/1972 |#1972 ]]) * Improve support for metaGGA functionals ([[ https://github.com/cp2k/cp2k/issues/1974 | #1974]]) * Use SPLA for offloading dgemm on GPUs in the mp2 module ([[ https://github.com/cp2k/cp2k/issues/1951 | #1951 ]]) * TDDFT: enable state following using transition charge finger print ([[ https://github.com/cp2k/cp2k/issues/1991 | #1991 ]]) * Add barostat for frozen atoms in absolute coordinate ([[ https://github.com/cp2k/cp2k/issues/2000 | #2000 ]]) * Fix linkage of COSMA ([[ https://github.com/cp2k/cp2k/issues/2021 | #2021 ]]) * Migrate to centralized %%__OFFLOAD_CUDA/HIP%% flags ([[ https://github.com/cp2k/cp2k/issues/2027 | #2027 ]]) * Add low-scaling SOS-Laplace MP2 forces ([[ https://github.com/cp2k/cp2k/issues/2031 | #2031 ]]) * Refactoring of basis set optimization code ([[ https://github.com/cp2k/cp2k/issues/2068 | #2068 ]]) * Add k-points for the GW self-energy ([[ https://github.com/cp2k/cp2k/issues/2073 | #2073 ]]) * CDFT: forces based on Hirshfeld partitioning ([[ https://github.com/cp2k/cp2k/issues/2111 | #2111 ]]) * RPA: Add low-scaling gradients ([[ https://github.com/cp2k/cp2k/issues/2131 | #2131 ]]) * MP2: Add more solvers ([[ https://github.com/cp2k/cp2k/issues/2142 | #2142 ]]) * GW: Add 4-center Hartree-Fock and ADMM for exchange self-energy ([[ https://github.com/cp2k/cp2k/issues/2145 | #2145 ]]) * Print vibrational modes for Newton-X ([[ https://github.com/cp2k/cp2k/issues/2146 | #2146 ]]) * Add partially occupied Wannier states ([[ https://github.com/cp2k/cp2k/issues/2154 | #2154 ]]) * Voronoi integration: Mitigated issues with symmetric structures, more diagnostic output ([[ https://github.com/cp2k/cp2k/issues/2171 | #2171 ]]) * Add GAPW_XC for TDDFPT energies ([[ https://github.com/cp2k/cp2k/issues/2178 | #2178 ]]) ===== 9.1 ===== == Released December 31, 2021 == * Fix MacOS build ([[ https://github.com/cp2k/cp2k/issues/1316 |#1316]]) * Add NEWTONX interface ([[ https://github.com/cp2k/cp2k/issues/1794 |#1794]]) * Add Gromacs QM/MM support ([[ https://manual.gromacs.org/documentation/2022-beta1/reference-manual/special/qmmm.html|see also]]) * Add experimental support for HIP and OpenCL to DBCSR * Adopt BSD3 license for new performance critical code ([[ https://github.com/cp2k/cp2k/issues/1632 |#1632]]) * Add GAL21 forcefield ([[ https://github.com/cp2k/cp2k/issues/1579 |#1579]]) * Upgrade to MPI_THREAD_SERIALIZED ([[ https://github.com/cp2k/cp2k/issues/1564 |#1564]]) * Add new pseudopotentials and basis sets ([[ https://github.com/cp2k/cp2k/issues/1547 |#1547]], [[ https://github.com/cp2k/cp2k/issues/1551 |#1551]]) * Add analytical derivatives of the MO coefficients wrt nuclear coordinates ([[ https://github.com/cp2k/cp2k/issues/1706 |#1706]]) * Add forces for RI-HFX ([[ https://github.com/cp2k/cp2k/issues/1688 |#1688]]) * Add forces for TDDFT ([[ https://github.com/cp2k/cp2k/issues/1670 |#1670]], [[ https://github.com/cp2k/cp2k/issues/1759 |#1759]]) * Regularized RI for periodic GW ([[ https://github.com/cp2k/cp2k/issues/1776 |#1776]]) * Add beadwise constraints to PINT ([[ https://github.com/cp2k/cp2k/issues/1734 |#1734]]) * Add analytical stress tensor for NNP ([[ https://github.com/cp2k/cp2k/issues/1783 |#1783]]) * Add ghost particles and tip scan for xTB ([[ https://github.com/cp2k/cp2k/issues/1578 |#1578]]) * Add forces and stress tensor for MP2-based double-hybrids ([[ https://github.com/cp2k/cp2k/issues/1647 |#1647]]) * Rewrite regtesting script in Python, arguments changed slightly ([[ https://github.com/cp2k/cp2k/issues/1548 |#1548]]) ===== 8.2 ===== == Released May 28, 2021 == * Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU * Upgrade to COSMA 2.5 ([[ https://github.com/cp2k/cp2k/issues/1303 |#1303 ]]) * Add support for ARM64 * Drop support for GCC 6 ([[ https://github.com/cp2k/cp2k/issues/1203 |#1203]]) * Upgrade to LibXC 5 and [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL.html|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 ([[ https://github.com/cp2k/cp2k/issues/814 |#814]]) * Fix MOLDEN output ([[ https://github.com/cp2k/cp2k/issues/1335 |#1335]]) * XAS_TDP: Fix bug in open-shell SOC ([[ https://github.com/cp2k/cp2k/issues/1304 |#1304]]) * PINT: Fix conserved quantity in PINT-RPMD restart ([[ https://github.com/cp2k/cp2k/issues/1290 |#1290]]) * ELPA: As a precaution use only for large matrices by default ([[ https://github.com/cp2k/cp2k/issues/1444 |#1444]]) * [[ https://brehm-research.de/cp2k.php | libvori ]]: Augmented .voronoi file format provides improved support for [[https://brehm-research.de/travis.php|TRAVIS]] (e.g. for spectra simulations) ===== 8.1 ===== == Released December 30, 2020 == * Fix bug affecting ADMM on GPUs ([[ https://github.com/cp2k/cp2k/issues/893 |#893]]) * Fix bug affecting Amber dihedrals ([[https://github.com/cp2k/cp2k/issues/984 |#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 ([[https://github.com/cp2k/cp2k/issues/1116|#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 ===== == Released December 24, 2019 == * [[https://github.com/electronic-structure/SIRIUS | SIRIUS]]: Plane Wave module with GPU support, see also [[howto:running_qe_computation | this tutorial]] for Quantum ESPRESSO users. * xTB: Tight-binding module based on [[doi>10.1021/acs.jctc.7b00118]] * RPA / GW / MP2: migrated to DBCSR tensors. * HELIUM: New canonical worm algorithm based on [[doi>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 ===== 6.1 ===== === 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 [[https://github.com/electronic-structure/SIRIUS|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 ===== === Released October 24, 2017 (r18096) === * Sparse tensor framework based on DBCSR * Flags ''%%__ELPA2%%'' and ''%%__ELPA3%%'' removed, instead use ''%%-D__ELPA=YYYYMM%%'' to specify library version. * Constrained DFT, see [[inp>FORCE_EVAL/DFT/QS/CDFT]] and [[inp>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 [[inp>MOTION/CELL_OPT#CONSTRAINT]] ===== 4.1 ===== === Released October 5, 2016 (r17464) === * Maximum Overlap Method (MOM) * Modified Atomic Orbitals (MAO) Analysis * Easier installation with an improved [[src>tools/toolchain/install_cp2k_toolchain.sh|toolchain]] * Improved Development Tools: [[dev:formattingconventions|prettifier]], [[https://apidoc.cp2k.org|API documentation]] * Improved [[dev:codingconventions|Coding Standards]] * More collective variables * [[howto:cp2k_omen|Transport with Omen:]] improvements * [[src>src/start/libcp2k.h|libcp2k.h]] interface (C/C++ header) * Remote Memory Access (RMA) for future architectures * Various performance improvements and bug fixes * [[https://htmlpreview.github.io/?https://github.com/cp2k/cp2k-data/blob/master/potentials/Goedecker/index.html|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 ===== === 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 [[http://pexsi.org/ | PEXSI library]] * [[http://www.plumed.org/|PLUMED]] 2.0 interface * Interface to ELPA2015 [[http://elpa.rzg.mpg.de/|ELPA]] * Filtered Basis method * More optimized CUDA kernels * Coupling with the quantum transport code [[http://www.nano-tcad.ethz.ch/|OMEN]] * Implicit Poisson solver, with dielectric, and different boundary conditions * Rho mixing for LS SCF enabled * Speedup for LRIGPW method * Support for the [[https://wiki.fysik.dtu.dk/ase/ | ASE ]] Python toolkit. * Updated [[http://sourceforge.net/p/cp2k/code/HEAD/tree/trunk/cp2k/tools/toolchain/install_cp2k_toolchain.sh|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 [[https://github.com/hfp/libxsmm/|libxsmm]] * Various bug fixes ===== 2.6 ===== === Sub-release 2.6.2, September 16, 2015 === * Check the list of back-ported bug fixes [[https://sourceforge.net/p/cp2k/code/15893/log/?path=/branches/cp2k-2_6-branch|here]] === Sub-release 2.6.1, May 1, 2015 === * Check the list of back-ported bug fixes [[https://sourceforge.net/p/cp2k/code/15284/log/?path=/branches/cp2k-2_6-branch|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 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 ===== === Released February 26, 2014 (r13637) === * MP2 gradients and stress * emacs plugin for input syntax highlighting (→ [[tools|CP2K Tools]]) * vim plugin for input syntax highlighting (→ [[tools|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 ===== === 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 ===== 2.3 ====== === Released Sept 03, 2012 (r12358) === ===== 2.2 ====== === Released Oct 23, 2011 (r11883) === ===== 2.1 ====== === Released Oct 6, 2010 (r10280) === ===== 2.0 ====== === Released Sep 8, 2009 (r8918) === The commits until end 2011 can be viewed as a short [[ https://www.youtube.com/watch?v=wm9NOGS_-wk | animation ]].