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version_history [2018/01/11 21:07] 78.154.115.76 |
version_history [2019/08/14 07:05] (current) vondele [6.1] |
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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 (6.0, development) ===== | + | ===== Trunk (7.0, development) ===== |
| - | Features available or under development in the latest SVN version | + | Features available or under development in the latest git version (https://github.com/cp2k/cp2k) |
| + | |||
| + | * 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 ===== | ||
| + | |||
| + | === Released June 11, 2018 (r18464) === | ||
| * 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 | ||
| + | * 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 ===== | ||
| === Released October 24, 2017 (r18096) === | === Released October 24, 2017 (r18096) === | ||
| - | |||
| * Sparse tensor framework based on DBCSR | * Sparse tensor framework based on DBCSR | ||
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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.1515704845.txt.gz · Last modified: 2018/01/11 21:07 by 78.154.115.76
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