Differences

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

--- version_history [2023/07/21 10:30] – oschuett
+++ version_history [2023/07/28 09:41] – oschuett
@@ Line 6: / Line 6: @@
 Features available or under development in the latest git version (https://github.com/cp2k/cp2k)
-  * GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ([[ https://github.com/cp2k/cp2k/issues/2639 | #2639 ]], [[ https://github.com/cp2k/cp2k/issues/2831 | #2831 ]])
+===== 2023.2 =====
-  * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https://github.com/cp2k/cp2k/issues/2623 |  #2623 ]], [[ https://github.com/cp2k/cp2k/issues/2744 | #2744 ]])
-  * RTP: Linear density delta kick and restart ([[ https://github.com/cp2k/cp2k/issues/2543 | #2543 ]])
+== Released July 28, 2023 ==
-  * RTP: Enabled ADMM with GAPW ([[ https://github.com/cp2k/cp2k/issues/2729 | #2729 ]])
-  * Implementation of the NVPT for APTs and AATs in velocity form ([[ https://github.com/cp2k/cp2k/issues/2568 | #2568 ]], [[ https://github.com/cp2k/cp2k/issues/2561 | #2561 ]])
+  * 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 ]])
-  * Intrinsic Atomic Orbitals ([[ https://github.com/cp2k/cp2k/issues/2707 | #2707 ]])
+  * GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ([[https://github.com/cp2k/cp2k/pull/2848 | #2848]])
-  * Machine Learning: Add Allegro model ([[ https://github.com/cp2k/cp2k/issues/2722 | #2722 ]])
+  * 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 ]])
-  * K-Points| Implementation of the DIIS/Diag. solver ([[ https://github.com/cp2k/cp2k/issues/2721 | #2721 ]])
+  * RTP: Linear density delta kick and restart ([[ https://github.com/cp2k/cp2k/pull/2543 | #2543 ]])
-  * TDDFPT: SOC absorption ([[ https://github.com/cp2k/cp2k/issues/2859 | #2859 ]])
+  * RTP: Enabled ADMM with GAPW ([[ https://github.com/cp2k/cp2k/pull/2729 | #2729 ]])
-  * GAPW triplet excitation energies and forces ([[ https://github.com/cp2k/cp2k/issues/2837 | #2837 ]], [[ https://github.com/cp2k/cp2k/issues/2861 | #2861 ]])
+  * 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 ]])
-  * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https://github.com/cp2k/cp2k/issues/2780 | #2780 ]]) (#2780)
+  * Intrinsic Atomic Orbitals ([[ https://github.com/cp2k/cp2k/pull/2707 | #2707 ]])
-  * Add cell symmetry `HEXAGONAL_GAMMA_120` ([[ https://github.com/cp2k/cp2k/issues/2758 | #2758 ]])
+  * 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 ]])
-  * Grid: Rename backends, change default to `CPU` ([[ https://github.com/cp2k/cp2k/issues/2772 | #2772 ]], [[ https://github.com/cp2k/cp2k/issues/2775 | #2775 ]], [[ https://github.com/cp2k/cp2k/issues/2778 | #2778 ]])
+  * k-points: Implementation of the DIIS/Diag. solver ([[ https://github.com/cp2k/cp2k/pull/2721 | #2721 ]])
-  * Grid: Enable GPU acceleration for large basis sets ([[ https://github.com/cp2k/cp2k/issues/2787 | #2787 ]], [[ https://github.com/cp2k/cp2k/issues/2793 | #2793 ]])
+  * TDDFPT: SOC absorption ([[ https://github.com/cp2k/cp2k/pull/2859 | #2859 ]])
-  * FM: Add experimental support for [[ https://docs.nvidia.com/hpc-sdk/cusolvermp | NVIDIA cuSOLVERMp ]] ([[ https://github.com/cp2k/cp2k/issues/2860 | #2860 ]])
+  * GAPW triplet excitation energies and forces ([[ https://github.com/cp2k/cp2k/pull/2837 | #2837 ]], [[ https://github.com/cp2k/cp2k/pull/2861 | #2861 ]])
-  * Regtesting: Add `--smoketest` option ([[ https://github.com/cp2k/cp2k/issues/2501 | #2501 ]])
+  * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https://github.com/cp2k/cp2k/pull/2780 | #2780 ]])
-  * Add support for MPI Fortran 2008 bindings ([[ https://github.com/cp2k/cp2k/issues/2486 | #2486 ]])
+  * Add cell symmetry ''HEXAGONAL_GAMMA_120'' ([[ https://github.com/cp2k/cp2k/pull/2758 | #2758 ]])
-  * Support building containers with [[ https://apptainer.org/ | Apptainer/Singularity ]] ([[ https://github.com/cp2k/cp2k/blob/master/tools/apptainer/README.md | README ]])
+  * 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 =====