CP2K Open Source Molecular Dynamics

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version_history [2023/07/24 10:34] – [2023.2] gtocciversion_history [2023/07/24 10:38] – [2023.2] gtocci
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   * Implementation of the NVPT for APTs and AATs in velocity form ([[ https://github.com/cp2k/cp2k/issues/2568 | #2568 ]], [[ https://github.com/cp2k/cp2k/issues/2561 | #2561 ]])   * Implementation of the NVPT for APTs and AATs in velocity form ([[ https://github.com/cp2k/cp2k/issues/2568 | #2568 ]], [[ https://github.com/cp2k/cp2k/issues/2561 | #2561 ]])
   * Intrinsic Atomic Orbitals ([[ https://github.com/cp2k/cp2k/issues/2707 | #2707 ]])   * Intrinsic Atomic Orbitals ([[ https://github.com/cp2k/cp2k/issues/2707 | #2707 ]])
-  * Machine Learning: Add Nequip and Allegro models, and interface with PyTorch ([[https://github.com/cp2k/cp2k/pull/2420 | #2420 ]], [[ https://github.com/cp2k/cp2k/pull/2528 | #2528 ]], [[ https://github.com/cp2k/cp2k/issues/2722 | #2722 ]])+  * Machine Learning: Add PyTorch interface, Nequip and Allegro models ([[https://github.com/cp2k/cp2k/issues/2420 | #2420 ]], [[ https://github.com/cp2k/cp2k/issues/2528 | #2528 ]], [[ https://github.com/cp2k/cp2k/issues/2722 | #2722 ]])
   * K-Points| Implementation of the DIIS/Diag. solver ([[ https://github.com/cp2k/cp2k/issues/2721 | #2721 ]])   * K-Points| Implementation of the DIIS/Diag. solver ([[ https://github.com/cp2k/cp2k/issues/2721 | #2721 ]])
   * TDDFPT: SOC absorption ([[ https://github.com/cp2k/cp2k/issues/2859 | #2859 ]])   * TDDFPT: SOC absorption ([[ https://github.com/cp2k/cp2k/issues/2859 | #2859 ]])
version_history.txt · Last modified: 2024/01/10 13:26 by oschuett