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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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Benchmark v1.0
#165
Closed
wxj6000
closed
2 weeks ago
wxj6000
commented
1 month ago
Updated the benchmark data with qchem and psi4, including the script for generating benchmark data.
Improved CPHF solver with dynamic slicing
Improved logging system and dump GPU info and CUDA library info into log file.
Fixed an issue when an array size exceeding int32
Improved Krylov subspace solver with stable QR decomposition