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version_history [2018/06/12 09:06]
oschuett [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) 
 +  * 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                                      
 +                                       
  
-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 ===== ===== 6.1 =====
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   * Projection-operator adiabatization (POD) method   * 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   * Include NVIDIA P100 kernels for DBCSR
   * Update toolchain   * Update toolchain
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   * Maximum Overlap Method (MOM)   * Maximum Overlap Method (MOM)
   * Modified Atomic Orbitals (MAO) Analysis   * 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 Development Tools: [[dev:​formattingconventions|prettifier]],​ [[https://​apidoc.cp2k.org|API documentation]]
   * Improved [[dev:​codingconventions|Coding Standards]]   * Improved [[dev:​codingconventions|Coding Standards]]
   * More collective variables   * More collective variables
   * [[howto:​cp2k_omen|Transport with Omen:]] improvements   * [[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   * Remote Memory Access (RMA) for future architectures
   * Various performance improvements and bug fixes   * Various performance improvements and bug fixes
version_history.1528794414.txt.gz · Last modified: 2018/06/12 09:06 by oschuett