Commit a039e9c4 authored by Brian Loyal's avatar Brian Loyal
Browse files

Revert Dockerfile

parent 7aa2460d
FROM nvidia/cuda:10.2-cudnn8-runtime-ubuntu18.04 FROM nvidia/cuda:10.2-cudnn8-runtime-ubuntu18.04
RUN apt-key del 7fa2af80
RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub
RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub RUN apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/3bf863cc.pub
RUN apt-get update \ RUN apt-get update && apt-get install -y wget cuda-minimal-build-10-2 git
&& apt-get install -y wget cuda-minimal-build-10-2 git zip \ RUN wget -P /tmp \
&& apt-get clean "https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh" \
&& bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \
&& rm /tmp/Miniconda3-latest-Linux-x86_64.sh
ENV PATH /opt/conda/bin:$PATH
RUN wget -q -P /tmp \ COPY environment.yml /opt/openfold/environment.yml
https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh \
&& bash /tmp/Mambaforge-Linux-x86_64.sh -b -p /opt/mamba \
&& rm /tmp/Mambaforge-Linux-x86_64.sh
ENV PATH="/opt/mamba/bin:$PATH" # installing into the base environment since the docker container wont do anything other than run openfold
RUN conda env update -n base --file /opt/openfold/environment.yml && conda clean --all
RUN wget -O "awscliv2.zip" "https://awscli.amazonaws.com/awscli-exe-linux-x86_64.zip" \
&& unzip awscliv2.zip \
&& ./aws/install \
&& rm awscliv2.zip
RUN git clone --branch main --single-branch https://github.com/aqlaboratory/openfold.git /opt/openfold \
&& cd /opt/openfold \
&& git reset ec5619fc970e28e7b81ce452f5e08e7dd6a7cb31 \
&& rm -rf /opt/openfold/imgs /opt/openfold/notebooks /opt/openfold/tests
RUN mamba env update -n base --file /opt/openfold/environment.yml \
&& mamba clean --all
COPY openfold /opt/openfold/openfold
COPY scripts /opt/openfold/scripts
COPY run_pretrained_openfold.py /opt/openfold/run_pretrained_openfold.py
COPY train_openfold.py /opt/openfold/train_openfold.py
COPY setup.py /opt/openfold/setup.py
COPY lib/openmm.patch /opt/openfold/lib/openmm.patch
RUN wget -q -P /opt/openfold/openfold/resources \ RUN wget -q -P /opt/openfold/openfold/resources \
https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
RUN patch -p0 -d /opt/conda/lib/python3.7/site-packages/ < /opt/openfold/lib/openmm.patch
RUN patch -p0 -d /opt/mamba/lib/python3.7/site-packages/ < /opt/openfold/lib/openmm.patch WORKDIR /opt/openfold
COPY run_batch_job.sh /opt/openfold
WORKDIR /opt/openfold
RUN python3 setup.py install RUN python3 setup.py install
\ No newline at end of file
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