Closed wxj6000 closed 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
resolved in https://github.com/pyscf/gpu4pyscf/pull/120
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.