Releases
v8.1.0
Fix bug affecting ADMM on GPUs (#893 )
Fix bug affecting Amber dihedrals (#984 )
Drop support for Python 2 and non-OpenMP builds
Add interfaces to GRRM17 and SCINE codes
Add support for Cosma (https://github.com/eth-cscs/COSMA )
Add support for Voronoi integration of electron density (https://brehm-research.de/voronoi )
Add support for output of electron density in compressed BQB format (https://brehm-research.de/bqb )
OpenMP refactoring and speed-ups for one electron integrals
Response code for polarizabilities: add finite difference debug, hybrid functionals, and ADMM
Harris functional based on Kohn-Sham density
TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
NNP: Behler-Parrinello Neural Network Potentials
XAS_TDP: Add OT solver and improve performance
mGGA: Add stress tensor and fix bug (#1116 )
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 to low-scaling implementation
CUDA: GPU acceleration of collocate and integrate grid operations (experimental)
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