Release notes¶
The new features released with each QUICK version are as follows.
QUICK-24.03¶
Added ERI engine support for f basis functions to CUDA/MPI+CUDA codes (disabled be default)
HIP/MPI+HIP support disabled, please use QUICK version 23.08b for HIP support
Added initial Intel OneAPI/LLVM compiler support
Added support for the following basis sets: aug-cc-pVTZ, def2-TZVPD, def2-TZVPP, aug-pc-1, pc-2, and aug-pc-2
Various bug fixes, optimizations, and test updates
QUICK-23.03¶
Performance enhancements leading to 2x speedup of the GPU code compared to the previous release
Support for AMD GPUs, Multi-GPU support via MPI + HIP, also across multiple compute nodes
Supports accounting for long range electrostatic interactions in QM/MM simulations under periodic boundary conditions with AmberTools v23
Supports data exporting to MOLDEN format
Supports Grimme’s dispersion correction in DFT
Configure based legacy build system is no longer supported
QUICK-22.03¶
Performance enhancements
Support for spin-unrestricted calculations
Efficient geometry optimizations using the DL-FIND geometry optimizer
QUICK-21.03¶
Performance enhancements
Multi-GPU support via MPI + CUDA, also across multiple compute nodes
API based QM/MM capability with AmberTools v21
User friendly configure based and CMake based build systems
QUICK-20.03¶
Support for GPU capable DFT calculations
QM/MM capability with AmberTools v20 through file based interface
Last updated by Madu Manathunga on 11/21/2022.