GPU4PySCF v0.7.9 release

New Features

• Gradient and Hessian for SMD model @wxj6000 in #86
• Unrestricted HF and DFT @puzhichen @wxj6000 in #87 #128 #102 #118 #117 #119 #92
• Incore CCSD @sunqm in #93
• Incore FCI fci.direct_spin1 by @sunqm in #109
• MP2 and DF MP2 @wxj6000 in #123
• IR, NMR, and polarizability @puzhichen in #147
• Cartesian atomic orbitals @wxj6000 in #100

Improvements

• Support Cupy v13 and cutensor 2.0
• Support SM 90 in PyPi binary package
• Improve Krylov subspace solver in CPHF by @wxj6000 in #156
• Rys roots up to 9 by @wxj6000 in #125
• Refactor GPU4PySCF classes @wxj6000 @sunqm in #139 #91 #132
• Nightly build by @wxj6000 in #138 #140
• Improve memory efficiency in PCM model @wxj6000 in #150
• Support specifying gpu in multi-GPU environment by @wxj6000 in #158
• Release LibXC in a separate package gpu4pyscf-libxc-cuda @wxj6000 in #110
• Improve cart2sph with cuda kernel by @wxj6000 in #137
• Align setups with pyscf by @wxj6000 in #146
• Reduce pair data reads in cuda kernels by @wxj6000 in #157

Bugfixes

• Fix a bug in shell level screening by @wxj6000 in #161
• Fix double counting dispersion correction between PySCF v2.5 and GPU4PySCF v0.6.17 #111

New Contributors

• @wenyan4work made their first contribution in #108

Full Changelog: v0.6.17...v0.7.9