env_setup.md

Environment Setup

1. We use conda to install required packages and recommend creating a new environment for the codebase:

       conda create -n equiformer_v3 python=3.11 -c conda-forge
       conda activate equiformer_v3

2. Here we use CUDA 12.8 and install python packages as follows:

       pip install torch==2.7.1 torchvision==0.22.1 torchaudio==2.7.1 --index-url https://download.pytorch.org/whl/cu128
       pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.7.0+cu128.html
       pip install torch_geometric
   
       pip install -r experimental/env/conda_requirements.txt

3. We install the fairchem package inside this repository by running:

       pip install -e packages/fairchem-core

4. We install Matbench Discovery package by running:

       git clone https://github.com/janosh/matbench-discovery.git
       cd matbench-discovery
       git checkout 375a8d6
       pip install -e .