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version_history [2019/08/07 15:41] – [6.1] vondele | version_history [2024/09/09 13:26] (current) – oschuett | ||
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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 (7.0, development) ===== | + | ===== Trunk (development) ===== |
Features available or under development in the latest git version (https:// | Features available or under development in the latest git version (https:// | ||
+ | |||
+ | ===== 2024.3 ===== | ||
+ | |||
+ | == Released September 9, 2024 == | ||
+ | |||
+ | The release notes are at https:// | ||
+ | |||
+ | ===== 2024.2 ===== | ||
+ | |||
+ | == Released August 6, 2024 == | ||
+ | |||
+ | The release notes are at https:// | ||
+ | |||
+ | ===== 2024.1 ===== | ||
+ | |||
+ | == Released January 3, 2024 == | ||
+ | |||
+ | The release notes are at https:// | ||
+ | |||
+ | ===== 2023.2 ===== | ||
+ | |||
+ | == Released July 28, 2023 == | ||
+ | |||
+ | * GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ([[ https:// | ||
+ | * GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ([[https:// | ||
+ | * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https:// | ||
+ | * RTP: Linear density delta kick and restart ([[ https:// | ||
+ | * RTP: Enabled ADMM with GAPW ([[ https:// | ||
+ | * Implementation of the NVPT for APTs and AATs in velocity form ([[ https:// | ||
+ | * Intrinsic Atomic Orbitals ([[ https:// | ||
+ | * Machine Learning: Add PyTorch interface, Nequip and Allegro models ([[https:// | ||
+ | * k-points: Implementation of the DIIS/Diag. solver ([[ https:// | ||
+ | * TDDFPT: SOC absorption ([[ https:// | ||
+ | * GAPW triplet excitation energies and forces ([[ https:// | ||
+ | * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https:// | ||
+ | * Add cell symmetry '' | ||
+ | * Grid: Rename backends, change default to '' | ||
+ | * Grid: Enable GPU acceleration for large basis sets ([[ https:// | ||
+ | * FM: Add experimental support for [[ https:// | ||
+ | * Regtesting: Add '' | ||
+ | * Add support for MPI Fortran 2008 bindings ([[ https:// | ||
+ | * Add support for [[ https:// | ||
+ | | ||
+ | ===== 2023.1 ===== | ||
+ | |||
+ | == Released January 1, 2023 == | ||
+ | |||
+ | * Add gradients for SOS-MP2 and RPA incl. benchmarks ([[ https:// | ||
+ | * TDDFT/ | ||
+ | * TDDFT: Add excited state forces as property ([[ https:// | ||
+ | * RI-RPA: Allow for XC correction in ADMM RI-RPA ([[ https:// | ||
+ | * RTP: Velocity gauge and magnetic delta pulse ([[ https:// | ||
+ | * GW: Automatically extrapolate k-point mesh ([[ https:// | ||
+ | * xTB: Add vdW options ([[ https:// | ||
+ | * xTB: Fix electronic energy dependence on EPS_DEFAULT ([[ https:// | ||
+ | * Vibrational analysis: Raman Intensities ([[ https:// | ||
+ | * New pseudopotentials and basis sets ([[ https:// | ||
+ | * Improve NewtonX interface ([[ https:// | ||
+ | * Fist: Add LAMMPS style tabulated pair potentials ([[ https:// | ||
+ | * EC: Variational Density-Corrected DFT (DC-DFT) ([[ https:// | ||
+ | * Update active space interface ([[ https:// | ||
+ | * Helium: Add missing xyz output format ([[ https:// | ||
+ | * SIRIUS: Add support for libvdwxc ([[ https:// | ||
+ | * ELPA: Fix block size issue on GPU ([[ https:// | ||
+ | * Drop Support for MPI 2.0 ([[ https:// | ||
+ | * Add experimental CMake build system ([[ https:// | ||
+ | * Fix regtests on ARM64 ([[ https:// | ||
+ | * Start testing with Address Sanitizer ([[ https:// | ||
+ | * Start testing on macOS Apple M1 (sponsored by [[https:// | ||
+ | |||
+ | ===== 2022.2 ===== | ||
+ | |||
+ | == Released October 4, 2022 == | ||
+ | * Minor release to fix the outdated url for Spglib in the toolchain ([[https:// | ||
+ | |||
+ | ===== 2022.1 ===== | ||
+ | |||
+ | == Released July 8, 2022 == | ||
+ | |||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
+ | | ||
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+ | | ||
+ | | ||
+ | | ||
+ | |||
+ | ===== 9.1 ===== | ||
+ | |||
+ | == Released December 31, 2021 == | ||
+ | |||
+ | * Fix MacOS build ([[ https:// | ||
+ | * Add NEWTONX interface ([[ https:// | ||
+ | * Add Gromacs QM/MM support ([[ https:// | ||
+ | * Add experimental support for HIP and OpenCL to DBCSR | ||
+ | * Adopt BSD3 license for new performance critical code ([[ https:// | ||
+ | * Add GAL21 forcefield ([[ https:// | ||
+ | * Upgrade to MPI_THREAD_SERIALIZED ([[ https:// | ||
+ | * Add new pseudopotentials and basis sets ([[ https:// | ||
+ | * Add analytical derivatives of the MO coefficients wrt nuclear coordinates ([[ https:// | ||
+ | * Add forces for RI-HFX ([[ https:// | ||
+ | * Add forces for TDDFT ([[ https:// | ||
+ | * Regularized RI for periodic GW ([[ https:// | ||
+ | * Add beadwise constraints to PINT ([[ https:// | ||
+ | * Add analytical stress tensor for NNP ([[ https:// | ||
+ | * Add ghost particles and tip scan for xTB ([[ https:// | ||
+ | * Add forces and stress tensor for MP2-based double-hybrids ([[ https:// | ||
+ | * Rewrite regtesting script in Python, arguments changed slightly ([[ https:// | ||
+ | |||
+ | ===== 8.2 ===== | ||
+ | |||
+ | == Released May 28, 2021 == | ||
+ | |||
+ | * Speedup grid kernels, especially non-orthorhombic on CPU and integrate on GPU | ||
+ | * Upgrade to COSMA 2.5 ([[ https:// | ||
+ | * Add support for ARM64 | ||
+ | * Drop support for GCC 6 ([[ https:// | ||
+ | * Upgrade to LibXC 5 and [[https:// | ||
+ | * xTB/DFTB: Add stress tensor with efield | ||
+ | * Motion: Add space group symmetry | ||
+ | * Fix multi GPU by setting the active device consistently ([[ https:// | ||
+ | * Fix MOLDEN output ([[ https:// | ||
+ | * XAS_TDP: Fix bug in open-shell SOC ([[ https:// | ||
+ | * PINT: Fix conserved quantity in PINT-RPMD restart ([[ https:// | ||
+ | * ELPA: As a precaution use only for large matrices by default ([[ https:// | ||
+ | * [[ https:// | ||
+ | |||
+ | |||
+ | ===== 8.1 ===== | ||
+ | |||
+ | == Released December 30, 2020 == | ||
+ | * Fix bug affecting ADMM on GPUs ([[ https:// | ||
+ | * Fix bug affecting Amber dihedrals ([[https:// | ||
+ | * Drop support for Python 2 and non-OpenMP builds | ||
+ | * Add interfaces to GRRM17 and SCINE codes | ||
+ | * Add support for Cosma (https:// | ||
+ | * Add support for Voronoi integration of electron density (https:// | ||
+ | * Add support for output of electron density in compressed BQB format (https:// | ||
+ | * OpenMP refactoring and speed-ups for one electron integrals | ||
+ | * Response code for polarizabilities: | ||
+ | * Harris functional based on Kohn-Sham density | ||
+ | * TDDFPT code refactoring, | ||
+ | * NNP: Behler-Parrinello Neural Network Potentials | ||
+ | * XAS_TDP: Add OT solver and improve performance | ||
+ | * mGGA: Add stress tensor and fix bug ([[https:// | ||
+ | * 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:// | ||
+ | * xTB: Tight-binding module based on [[doi> | ||
+ | * RPA / GW / MP2: migrated to DBCSR tensors. | ||
+ | * HELIUM: New canonical worm algorithm based on [[doi> | ||
+ | * XAS_TDP: X-ray absorption spectra simulations using linear-response TDDFT. | ||
+ | * NEGF: Contact-specific temperature, | ||
+ | * S-ALMO: Major refactoring, | ||
+ | * 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 '' | ||
+ | * Development moved from SVN to Git | ||
===== 6.1 ===== | ===== 6.1 ===== | ||
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* Projection-operator adiabatization (POD) method | * Projection-operator adiabatization (POD) method | ||
- | * CP2K can now do Plane Wave (PW_DFT) | + | * CP2K can now do Plane Wave calculations |
* Include NVIDIA P100 kernels for DBCSR | * Include NVIDIA P100 kernels for DBCSR | ||
* Update toolchain | * Update toolchain | ||
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* 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/ | + | * [[https://htmlpreview.github.io/? |
* Polarized Atomic Orbitals from Machine Learning (PAO-ML) | * Polarized Atomic Orbitals from Machine Learning (PAO-ML) | ||
* Cubic-scaling RPA | * Cubic-scaling RPA |
version_history.1565192464.txt.gz · Last modified: 2020/08/21 10:15 (external edit)