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")
ks.kernel()

print(ks.dump_scf_summary())

Installation#

Install the latest version of the skala package from PyPI or conda-forge together with a compatible PyTorch CUDA version. For pip the default PyTorch installation will be used, which is typically the latest version with CUDA support.

pip install skala cupy-cuda12x cutensor-cuda12x

For conda-forge, select the pytorch CUDA version that matches your system and CUDA installation. For example, for CUDA 12.8:

mamba install -c conda-forge skala 'cuda-version=12.*' 'pytorch=*=cuda*' cupy cutensor

In both cases you need to install GPU4PySCF separately from PyPI.

pip install --no-deps "gpu4pyscf-cuda12x>=1.0,<2" "gpu4pyscf-libxc-cuda12x>=0.4,<1"

We are using --no-deps to avoid overriding the already installed cupy and cutensor packages in the previous step.

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