Installation

This guide explains how to install CURATOR and its optional acceleration tools.

Requirements

• Python >= 3.8

• PyTorch >= 1.9

Install via pip

pip install --upgrade pip
pip install curator_torch

This installs the basic version of CURATOR. For better training and inference performance, install additional acceleration packages:

# Install asap3, matscipy, and torch_scatter
pip install curator_torch[opt]

# Install CuEquivariance
pip install curator_torch[cueq]

# Install all optional acceleration tools
pip install curator_torch[all]

Install from source

To install the latest version:

git clone https://github.com/Yangxinsix/curator.git
cd curator
pip install .

To include all acceleration tools:

pip install .[all]

Installing PyTorch with CUDA

If PyTorch is installed on a login node without GPU support, the CPU-only version may be installed by default. To explicitly install a CUDA-enabled version of PyTorch, specify the CUDA toolkit version:

conda install pytorch=*=*cuda* pytorch-cuda=11.8 cudatoolkit=11.8 -c pytorch -c nvidia

Now you are ready to use CURATOR!