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malcolmgreaves/Dockerfile--cuda_117-torch_113-geometric_204

Last active January 5, 2024 20:58
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Dockerfile based on Ubuntu 22.04 that has CUDA 11.7 dev libraries & drivers installed alongside PyTorch 1.13 and Torch-Geometric 2.0.4 libraries.
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Dockerfile--cuda_117-torch_113-geometric_204
FROM nvidia/cuda:11.7.1-devel-ubuntu22.04
RUN DEBIAN_FRONTEND=noninteractive apt-get update && \
apt-get install -y software-properties-common && \
add-apt-repository -y ppa:deadsnakes/ppa && \
apt-get install -y \
python3-setuptools python3-dev swig \
wget git unzip tmux vim tree xterm \
build-essential gcc \
python3.10 python3-pip && \
rm -rf /var/lib/apt/lists/*
RUN pip install --index-url https://download.pytorch.org/whl/cu117 torch==1.13.0
RUN pip install torch-scatter torch-sparse torch-cluster torch-spline-conv torch-geometric==2.0.4 -f https://data.pyg.org/whl/torch-1.13.0+cu117.html
RUN pip install PyYAML scipy "networkx[default]" biopython rdkit-pypi e3nn spyrmsd pandas biopandas
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