search

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
117 stars 21 forks source link

built-in s-dftd3/dftd4 with OpenMP disabled #79

Closed t0saki closed 8 months ago

t0saki commented 8 months ago

Add the build logic of simple-dftd3 and dftd4 to this project and disable OpenMP when building. Uses gpu4pyscf.dftd3 or gpu4pyscf.dftd4.