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pyscf
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gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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V0.6.17
#85
Closed
wxj6000
closed
7 months ago
wxj6000
commented
7 months ago
fixed memory leak in dftd3 and dft4 wrappers
use cupy.einsum in cart2sph for an unknown issue of cutensor on A800