CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
version_history

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Last revisionBoth sides next revision
version_history [2020/12/30 17:03] – oschuettversion_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 Here you can see which new features / functionality are available in the released versions of CP2K
  
-===== Trunk (8.0, 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 git version (https://github.com/cp2k/cp2k)
 +
 +===== 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 ===== ===== 8.1 =====
Line 84: Line 209:
   * Remote Memory Access (RMA) for future architectures   * Remote Memory Access (RMA) for future architectures
   * Various performance improvements and bug fixes   * 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)   * Polarized Atomic Orbitals from Machine Learning (PAO-ML)
   * Cubic-scaling RPA   * Cubic-scaling RPA
version_history.txt · Last modified: 2024/01/10 13:26 by oschuett