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version_history [2019/08/14 07:05]
vondele [6.1]
version_history [2020/02/28 09:54] (current)
oschuett [7.1]
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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://​github.com/​cp2k/​cp2k) 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                                     
 +                                       
 +
 +===== 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
  
-  * CP2K + SIRIUS now uses CP2K style input for its Plane Wave calculations ([[inp>​FORCE_EVAL/​PW_DFT]])]. See also [[howto:​running_qe_computation | a tutorial]] to create a CP2K+SIRIUS input from a QuantumEspresso example input. 
 ===== 6.1 ===== ===== 6.1 =====
  
version_history.1565766304.txt.gz · Last modified: 2019/08/14 07:05 by vondele