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 recommended way to set up a GPU environment is the provided environment-gpu.yml, which pins pytorch-gpu, cuda-toolkit 12, cuda-version 12, cutensor, and installs gpu4pyscf-cuda12x 1.5 from PyPI as part of the environment file:

mamba env create -n skala -f environment-gpu.yml
mamba activate skala
pip install skala

For CUDA 11 or 13, adjust cuda-toolkit, cuda-version, and the gpu4pyscf-cuda{11,13}x pin in environment-gpu.yml accordingly.

See the installation guide for more details, including how to install from conda-forge or inside a container without a GPU attached.

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