version_history
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version_history [2020/08/21 10:15] – external edit 127.0.0.1 | version_history [2020/12/28 09:57] – [Trunk (8.0, development)] oschuett | ||
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===== Trunk (8.0, development) ===== | ===== Trunk (8.0, development) ===== | ||
Features available or under development in the latest git version (https:// | Features available or under development in the latest git version (https:// | ||
+ | * Fix bug affecting ADMM on GPUs (https:// | ||
+ | * Fix bug affecting Amber dihedrals (https:// | ||
+ | * Drop support for Python 2 and non-OpenMP builds | ||
+ | * Add interfaces to GRRM17 code and SCINE code | ||
+ | * Add support for libvori (https:// | ||
+ | * Add support for Cosma (https:// | ||
* OpenMP refactoring and speed-ups for one electron integrals | * OpenMP refactoring and speed-ups for one electron integrals | ||
- | * Response code for polarizabilities: | + | * Response code for polarizabilities: |
- | * Response code for polarizabilities: | + | |
* Harris functional based on Kohn-Sham density | * Harris functional based on Kohn-Sham density | ||
* TDDFPT code refactoring, | * TDDFPT code refactoring, | ||
- | * Interface | + | * NNP: Behler-Parrinello Neural Network Potentials |
+ | * XAS_TDP: Add OT solver and improve performance | ||
+ | * mGGA: Add stress tensor and fix bug (https:// | ||
+ | * QMMM: Add benchmarks and speedup GEEP with OpenMP | ||
+ | * LS: Add sign calculation based on submatrix method | ||
+ | * ALMO: Add trust region methods | ||
+ | * RI-HFX: Add resolution of identity for Hartree-Fock exchange | ||
+ | * RPA/GW/MP2: Several optimizations and refactoring | ||
+ | * CUDA: GPU acceleration of collocate and integrate grid operations (experimental) | ||
version_history.txt · Last modified: 2024/01/10 13:26 by oschuett