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version_history [2018/06/12 09:00] – [6.1] 130.233.95.234 | version_history [2019/08/14 07:05] – [6.1] vondele | ||
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===== Trunk (7.0, development) ===== | ===== Trunk (7.0, development) ===== | ||
- | Features available or under development in the latest | + | Features available or under development in the latest |
+ | * CP2K + SIRIUS now uses CP2K style input for its Plane Wave calculations ([[inp> | ||
===== 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 | * Update toolchain | ||
* Prevent ELPA diagonalization crashes with small matrices and/or large core counts | * Prevent ELPA diagonalization crashes with small matrices and/or large core counts | ||
* Faster routines for reading and writing cube files using MPI I/O | * 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: 2024/01/10 13:26 by oschuett