Differences

This shows you the differences between two versions of the page.

--- version_history [2018/06/12 07:27] – [6.1] 130.60.136.207
+++ version_history [2023/07/28 09:41] – oschuett
@@ Line 3: / Line 3: @@
 Here you can see which new features / functionality are available in the released versions of CP2K
-===== Trunk (7.0, development) =====
+===== Trunk (development) =====
+Features available or under development in the latest git version (https://github.com/cp2k/cp2k)
-Features available or under development in the latest SVN version
+===== 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 =====
@@ Line 12: / Line 177: @@
   * 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 =====
@@ Line 32: / Line 201: @@
   * Maximum Overlap Method (MOM)
   * Modified Atomic Orbitals (MAO) Analysis
-  * Easier installation with an improved [[src>cp2k/tools/toolchain/install_cp2k_toolchain.sh|toolchain]]
+  * 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>cp2k/src/start/libcp2k.h|libcp2k.h]] interface (C/C++ header)
+  * [[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://www.cp2k.org/static/potentials|GTH-PBE pseudopotentials for the Lanthanide elements]]
+  * [[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