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Updated RFAA Dockerfile path
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jscgh committed Dec 4, 2024
1 parent 0d36668 commit 085175b
Showing 1 changed file with 6 additions and 6 deletions.
12 changes: 6 additions & 6 deletions dockerfiles/Dockerfile_nfcore-proteinfold_rosettafold_all_atom
Original file line number Diff line number Diff line change
Expand Up @@ -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"

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"

RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y wget git && \

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" && \

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 && \

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' && \
Expand All @@ -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

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"]

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