One possible right way to setup the environment

[hyf3513OneGO]

Tested on A5000 & 3080ti Step1:Install pyxtal first conda install conda-forge::pyxtal Step2:Follow the instruction here to setup the environment like cdvae But remember to change the conda env create -f to conda env update -f https://github.com/txie-93/cdvae/issues/63 PS:Do remeber to uninstall torch after conda create -f env.yml and reinstall it by pip install torch==1.9.1+cu111 torchvision==0.10.1+cu111 torchaudio==0.9.1 -f https://download.pytorch.org/whl/torch_stable.html You may try out this bash script for linux

#!/bin/bash

echo "input your conda dir:"
read condaDir

conda create -n diffcsp2 python=3.8.13 -y
conda activate diffcsp2
conda install mamba -y
mamba install pyxtal==0.6.0 -y
pip install setuptools==59.5.0
pip install torch_geometric==2.5.3 pytorch-lightning==1.3.8
pip install torch==1.9.1+cu111 torchvision==0.10.1+cu111 torchaudio==0.9.1 -f https://download.pytorch.org/whl/torch_stable.html
pip install torch-scatter==2.0.7 torch-sparse==0.6.10 torch-cluster==1.5.9 torch-spline-conv==1.2.1 torch_geometric==2.5.3 hydra-core==1.1.0 p-tqdm==1.3.3
pip install pymatgen==2023.8.10 torchmetrics==0.5.0 wandb==0.10.33 einops
pip install protobuf==3.20.*
export LD_LIBRARY_PATH="$condaDir/lib:$LD_LIBRARY_PATH"
echo "$condaDir/lib:$LD_LIBRARY_PATH"
echo "Setup complete."