version_history
Differences
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version_history [2019/08/14 07:05] – [6.1] vondele | version_history [2020/12/27 21:22] – [Trunk (8.0, development)] 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 (8.0, development) ===== |
Features available or under development in the latest git version (https:// | Features available or under development in the latest git version (https:// | ||
+ | * OpenMP refactoring and speed-ups for one electron integrals | ||
+ | * Response code for polarizabilities: | ||
+ | * Response code for polarizabilities: | ||
+ | * Harris functional based on Kohn-Sham density | ||
+ | * TDDFPT code refactoring, | ||
+ | * Interface to GRRM17 code | ||
+ | * NNP: Behler-Parrinello Neural Network Potentials | ||
+ | * 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 | ||
- | * CP2K + SIRIUS now uses CP2K style input for its Plane Wave calculations ([[inp> | ||
===== 6.1 ===== | ===== 6.1 ===== | ||
version_history.txt · Last modified: 2024/01/10 13:26 by oschuett