packdock #build #x86

env_create.sh

#!/bin/bash

source /data/apps/miniforge/24.1.2/etc/profile.d/conda.sh
conda create -n packdock_dev260223 python=3.8 -y
conda activate packdock_dev260223

module load cuda/11.7 gcc/9.3
conda install -c conda-forge openbabel=3.1 -y

ALI_MIRROR=https://mirrors.aliyun.com/pytorch-wheels/cu117/

pip install -f ${ALI_MIRROR} \
    torch==1.13.1 torchaudio torchvision \
    "numpy<2"

salloc --gpus=1
ssh ${CALC_NODE_NAME}
mkdir -p /data02/run01/scv9984/tmp
export TMPDIR=/data02/run01/scv9984/tmp
pip install -f https://data.pyg.org/whl/torch-1.13.0+cu117.html \
    --upgrade --upgrade-strategy only-if-needed \
    torch-scatter torch-sparse torch-cluster torch-spline-conv "torch-geometric==2.3.1" \
    torch=="1.13.1+cu117" "numpy<2"

python -m pip install \
    --upgrade --upgrade-strategy only-if-needed \
    PyYAML scipy "networkx[default]" biopython rdkit-pypi e3nn spyrmsd pandas biopandas \
    torch=="1.13.1+cu117" "numpy<2"