Wrong results with pypi package on H100

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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Wrong results with pypi package on H100 #116

Closed wxj6000 closed 5 months ago

wxj6000 commented 6 months ago

If one install gpu4pyscf-cuda12x on a machine with H100, the DFT results are probably wrong. One needs to manually compile the package for sm90 architecture.

sunqm commented 5 months ago

Relies on the pypi tickets for package size limit: https://github.com/pypi/support/issues/3675 https://github.com/pypi/support/issues/3676 https://github.com/pypi/support/issues/3677 https://github.com/pypi/support/issues/3678

wxj6000 commented 5 months ago

resolved in https://github.com/pyscf/gpu4pyscf/pull/120