build_venv_ls6.sh

#!/bin/bash

module reset

# create env
# ---------
ml cuda/11.3
ml cudnn
ml nccl

module load phdf5
module load python3/3.9
export LD_LIBRARY_PATH=/usr/lib64:$LD_LIBRARY_PATH

python3 -m virtualenv venv-ls6-gpu
source venv-ls6-gpu/bin/activate

which python
python -m pip install --upgrade pip
pip install torch==1.12.1+cu113 torchvision==0.13.1+cu113 torchaudio==0.12.1 --extra-index-url https://download.pytorch.org/whl/cu113
pip install pyg-lib torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.12.1+cu113.html
python -m pip install -r requirements.txt


# test env
# --------

echo 'which python -> venv'
which python

echo 'test_pytorch.py -> random tensor'
python gns-parallel/test/test_pytorch.py

echo 'test_pytorch_cuda_gpu.py -> True if GPU'
python gns-parallel/test/test_pytorch_cuda_gpu.py

echo 'test_torch_geometric.py -> no retun if import sucessful'
python gns-parallel/test/test_torch_geometric.py

# Clean up
# --------
#deactivate
#rm -r venv