build_venv_ls6_torch20.sh

#!/bin/bash

module reset

# create env
# ---------
ml cuda/12.0
ml cudnn
ml nccl

module load gcc/11.2.0
module load intel/19.1.1
module load intel/19.1.1  
module load intel/19.1.1  
module load intel/19.1.1  
module load impi/19.0.9
module load mvapich2-gdr/2.3.7
module load mvapich2/2.3.7

module load phdf5/1.10.4
module load python3/3.9.7

export LD_LIBRARY_PATH=/usr/lib64:$LD_LIBRARY_PATH

python3 -m virtualenv venv-ls6-gpu-torch20
source venv-ls6-gpu-torch20/bin/activate

which python
python -m pip install --upgrade pip
pip3 install torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cu118
pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu118.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