Differences

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

--- version_history [2018/06/11 15:47] – Release 6.1 krack
+++ version_history [2020/11/13 14:06] – 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 (8.0, development) =====
+Features available or under development in the latest git version (https://github.com/cp2k/cp2k)
+  * OpenMP refactoring and speed-ups for one electron integrals
+  * Response code for polarizabilities: add finite difference debug code
+  * Response code for polarizabilities: hybrid functionals and ADMM
+  * Harris functional based on Kohn-Sham density
+  * TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
+  * Interface to GRRM17 code
+  * NNP: Behler-Parrinello Neural Network Potentials
-Features available or under development in the latest SVN version
+===== 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 1, 2018 (r18464) ===
+=== 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 =====
@@ Line 30: / Line 59: @@
   * 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