35 lines
1.8 KiB
Docker
35 lines
1.8 KiB
Docker
FROM nvidia/cuda:11.3.1-cudnn8-runtime-ubuntu18.04
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# metainformation
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LABEL org.opencontainers.image.version = "1.0.0"
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LABEL org.opencontainers.image.authors = "Gustaf Ahdritz"
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LABEL org.opencontainers.image.source = "https://github.com/aqlaboratory/openfold"
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LABEL org.opencontainers.image.licenses = "Apache License 2.0"
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LABEL org.opencontainers.image.base.name="docker.io/nvidia/cuda:10.2-cudnn8-runtime-ubuntu18.04"
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RUN apt-key del 7fa2af80
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RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
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RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
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RUN apt-get update && apt-get install -y wget libxml2 cuda-minimal-build-11-3 libcusparse-dev-11-3 libcublas-dev-11-3 libcusolver-dev-11-3 git
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RUN wget -P /tmp \
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"https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh" \
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&& bash /tmp/Miniforge3-Linux-x86_64.sh -b -p /opt/conda \
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&& rm /tmp/Miniforge3-Linux-x86_64.sh
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ENV PATH /opt/conda/bin:$PATH
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COPY environment.yml /opt/openfold/environment.yml
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# installing into the base environment since the docker container wont do anything other than run openfold
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RUN mamba env update -n base --file /opt/openfold/environment.yml && mamba clean --all
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COPY openfold /opt/openfold/openfold
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COPY scripts /opt/openfold/scripts
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COPY run_pretrained_openfold.py /opt/openfold/run_pretrained_openfold.py
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COPY train_openfold.py /opt/openfold/train_openfold.py
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COPY setup.py /opt/openfold/setup.py
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RUN wget -q -P /opt/openfold/openfold/resources \
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https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
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WORKDIR /opt/openfold
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RUN python3 setup.py install
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