An ASE calculator interface for MACE models that can be used within Kinetica.jl's ASENEBCalculator kinetic calculator. Implements a MACECalculator builder, which can optionally be augmented with a TorchDFTD3Calculator as in MACE's mace_mp constructor.
This package comes with CondaPkg configuration for fetching the Python dependencies (mace-torch and torch-dftd3 packages from PyPI). Assuming you already have Kinetica installed, if you only need to run MACE on a CPU then installation should be as simple as
pkg> add KineticaMACEBuilderThis will fetch the default version of PyTorch, which usually does not have CUDA capabilities. If MACE needs to run on a GPU then additional packages may need to be specified in your Julia project's CondaPkg.toml, depending on your hardware. See the PyTorch installation instructions for further information.
As with all ASE calculator builders in Kinetica, this can simply be instantiated and passed to the kinetic calculator:
using KineticaMACEBuilder
builder = MACEBuilder("/path/to/my.model", "cuda")
calc = ASENEBCalculator(builder, "./calc")