Using Skala with gpu4pyscf

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Using Skala with gpu4pyscf#

The Skala functional can also be used in GPU4PySCF with an appropriate PyTorch CUDA version by creating a new Kohn-Sham calculator based on the SkalaKS constructor from the skala.gpu4pyscf module.

from pyscf import gto

from skala.gpu4pyscf import SkalaKS

mol = gto.M(
    atom="""H 0 0 0; H 0 0 1.4""",
    basis="def2-tzvp",
)
ks = SkalaKS(mol, xc="skala-1.1")
ks.kernel()

print(ks.dump_scf_summary())

Installation#

The repository provides three locked GPU environments. They combine conda-forge PyTorch and CUDA libraries with PyPI PySCF and the latest tested GPU4PySCF release, 1.8.1:

  • gpu-cuda12-torch212

  • gpu-cuda12-torch213

  • gpu-cuda13-torch213

Install and verify one from the repository root, for example:

pixi install --locked -e gpu-cuda12-torch213
pixi run -e gpu-cuda12-torch213 python tools/verify_gpu.py

CUDA 12 and CUDA 13 are supported. Check your driver’s maximum supported CUDA version with nvidia-smi before selecting an environment.

See the installation guide for the complete compatibility matrix and container-build details.

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