CP2K Open Source Molecular Dynamics

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====== 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)

===== 2024.1 =====

== 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 ]].