README.md

Installation

git clone https://github.com/nickjbrowning/cuda_mace.git
cd cuda_mace
pip install . --no-build-isolation

Requirements

Nvidia Ampere GPU or later (Compute Capability >= 8)

Pytorch

high_perf branch of MACE: https://github.com/ACEsuit/mace/tree/high_perf

CUDA SDK (https://developer.nvidia.com/cuda-downloads) installed, with CUDA_HOME set (typically to /usr/local/cuda).

Model Transplants

Invariant Models

from cuda_mace.models import OptimizedInvariantMACE

model = OptimizedInvariantMACE(torch.load("model.pt").double())

A more detailed example can be found in cuda_mace/examples/model_surgery.py:

python tools/model_surgery.py --model examples/SPICE_sm_inv_neut_E0_swa.model

The above surgery code will save the optimized model by default to: ./optimized_model.model

Equivariant Models

Not currently implemented

License

This codebase is provided under an Academic Software License. See LICENSE for further details.