mirror of
https://github.com/aqlaboratory/openfold.git
synced 2026-06-04 20:54:24 +08:00
30 lines
1.5 KiB
Docker
30 lines
1.5 KiB
Docker
FROM 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 cuda-minimal-build-10-2 git
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RUN wget -P /tmp \
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"https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh" \
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&& bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \
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&& rm /tmp/Miniconda3-latest-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 conda env update -n base --file /opt/openfold/environment.yml && conda 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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COPY lib/openmm.patch /opt/openfold/lib/openmm.patch
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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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RUN patch -p0 -d /opt/conda/lib/python3.7/site-packages/ < /opt/openfold/lib/openmm.patch
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WORKDIR /opt/openfold
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RUN python3 setup.py install
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