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| + | ====== Version History ====== | ||
| + | |||
| + | Here you can see which new features / functionality are available in the released versions of CP2K | ||
| + | |||
| ===== Trunk (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:// | ||
| + | |||
| + | ===== 2024.1 ===== | ||
| + | |||
| + | == Released January 3, 2024 == | ||
| + | |||
| + | The release notes are at https:// | ||
| ===== 2023.2 ===== | ===== 2023.2 ===== | ||
| - | == Released July, 2023 == | + | == 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 ===== | ||
| + | |||
| + | === 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:// | ||
| + | * 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 '' | ||
| + | * Constrained DFT, see [[inp> | ||
| + | * Cubic scaling GW | ||
| + | * GW + image charge to compute electronic levels of a molecule on a metal surface | ||
| + | * Constraint cell optimization [[inp> | ||
| + | |||
| + | ===== 4.1 ===== | ||
| + | |||
| + | === Released October 5, 2016 (r17464) === | ||
| + | |||
| + | * Maximum Overlap Method (MOM) | ||
| + | * Modified Atomic Orbitals (MAO) Analysis | ||
| + | * Easier installation with an improved [[src> | ||
| + | * Improved Development Tools: [[dev: | ||
| + | * Improved [[dev: | ||
| + | * More collective variables | ||
| + | * [[howto: | ||
| + | * [[src> | ||
| + | * Remote Memory Access (RMA) for future architectures | ||
| + | * Various performance improvements and bug fixes | ||
| + | * [[https:// | ||
| + | * 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 ' | ||
| + | * 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 ' | ||
| + | * Basic k-point functionality for GGA DFT | ||
| + | * Faster TRS4 for semi-empirical runs. | ||
| + | * Interface to the [[http:// | ||
| + | * [[http:// | ||
| + | * Interface to ELPA2015 [[http:// | ||
| + | * Filtered Basis method | ||
| + | * More optimized CUDA kernels | ||
| + | * Coupling with the quantum transport code [[http:// | ||
| + | * Implicit Poisson solver, with dielectric, and different boundary conditions | ||
| + | * Rho mixing for LS SCF enabled | ||
| + | * Speedup for LRIGPW method | ||
| + | * Support for the [[https:// | ||
| + | * Updated [[http:// | ||
| + | * 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' | ||
| + | * Various bug fixes | ||
| + | |||
| + | ===== 2.6 ===== | ||
| + | |||
| + | === Sub-release 2.6.2, September 16, 2015 === | ||
| + | * Check the list of back-ported bug fixes [[https:// | ||
| + | |||
| + | === Sub-release 2.6.1, May 1, 2015 === | ||
| + | * Check the list of back-ported bug fixes [[https:// | ||
| + | |||
| + | === 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, | ||
| + | * Collection of production grade parameters (basis-sets, | ||
| + | * File discovery mechanism (controllable via compile flag '' | ||
| + | * New build-system, | ||
| + | * 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, | ||
| + | * 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) === | ||
| - | * RTP: Velocity gauge and magnetic delta pulse ([[ https://github.com/cp2k/ | + | The commits until end 2011 can be viewed as a short [[ https://www.youtube.com/watch? |
version_history.1687881014.txt.gz · Last modified: 2023/06/27 15:50 by marcella