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@@ -6,20 +6,20 @@ LABEL Author="[email protected]" \ | |
description="Docker image containing all software requirements to run the RUN_ROSETTAFOLD_ALL_ATOM module using the nf-core/proteinfold pipeline" | ||
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ENV PYTHONPATH="/app/RoseTTAFold-All-Atom:$PYTHONPATH" \ | ||
PATH="/opt/miniforge/bin:/app/RoseTTAFold-All-Atom:$PATH" \ | ||
PATH="/conda/bin:/app/RoseTTAFold-All-Atom:$PATH" \ | ||
DGLBACKEND="pytorch" | ||
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RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y wget git && \ | ||
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wget -q -P /tmp "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-$(uname)-$(uname -m).sh" && \ | ||
bash /tmp/Miniforge3-$(uname)-$(uname -m).sh && \ | ||
rm /tmp/Miniforge3-Linux-x86_64.sh && \ | ||
export PATH="/opt/miniforge/bin:$PATH" && \ | ||
bash /tmp/Miniforge3-$(uname)-$(uname -m).sh -b -p /conda && \ | ||
rm /tmp/Miniforge3-$(uname)-$(uname -m).sh && \ | ||
export PATH="/conda/bin:$PATH" && \ | ||
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git clone --single-branch --depth 1 https://github.com/Australian-Structural-Biology-Computing/RoseTTAFold-All-Atom.git /app/RoseTTAFold-All-Atom && \ | ||
cd /app/RoseTTAFold-All-Atom && \ | ||
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mamba env create -f environment.yaml && \ | ||
mamba env create --file=environment.yaml && \ | ||
mamba run -n RFAA \ | ||
'python rf2aa/SE3Transformer/setup.py install && \ | ||
bash install_dependencies.sh' && \ | ||
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@@ -35,4 +35,4 @@ RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install --no-instal | |
rm -rf /var/lib/apt/lists/* /root/.cache *.tar.gz && \ | ||
mamba clean --all --force-pkgs-dirs -y | ||
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ENTRYPOINT ["mamba", "run", "--name", "RFAA", "python", "-m", "rf2aa.run_inference", "--config-name"] | ||
ENTRYPOINT ["/conda/bin/mamba", "run", "--name", "RFAA", "python", "-m", "rf2aa.run_inference", "--config-name"] |