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version_history [2018/06/12 07:23] – [6.1] 130.60.136.207 | version_history [2020/02/28 09:54] – [7.1] 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:// | ||
+ | * 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 | ||
+ | |||
- | Features available or under development in the latest | + | ===== 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 | ||
===== 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:// | ||
* Include NVIDIA P100 kernels for DBCSR | * 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 ===== | ===== 5.1 ===== | ||
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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/ | + | * Easier installation with an improved [[src> |
* Improved Development Tools: [[dev: | * Improved Development Tools: [[dev: | ||
* Improved [[dev: | * Improved [[dev: | ||
* More collective variables | * More collective variables | ||
* [[howto: | * [[howto: | ||
- | * [[src>cp2k/src/ | + | * [[src> |
* 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.txt · Last modified: 2024/09/09 13:26 by oschuett