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FROM anibali/pytorch:2.0.0-cuda11.8-ubuntu22.04 |
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USER root |
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ENV TZ=UTC |
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RUN sudo ln -snf /usr/share/zoneinfo/$TZ /etc/localtime |
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RUN pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu118.html |
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RUN pip install torch_geometric |
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RUN pip install h5py ipykernel==5.5.5 ipywidgets==7.6.3 jupyter nglview==2.7.7 pandas |
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RUN pip install pytorch-lightning==1.8.3 |
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RUN pip install --no-cache-dir --upgrade -r /code/requirements.txt |
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RUN apt-get update; \ |
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DEBIAN_FRONTEND=noninteractive; \ |
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apt-get install -y --no-install-recommends --allow-downgrades\ |
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bzip2=1.0.8-5build1 cmake=3.22.1-1ubuntu1.22.04.1 csh=20110502-7 \ |
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make=4.3-4.1build1 gcc=4:11.2.0-1ubuntu1 gfortran=4:11.2.0-1ubuntu1 \ |
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g++=4:11.2.0-1ubuntu1 flex=2.6.4-8build2 bison=2:3.8.2+dfsg-1build1 \ |
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patch=2.7.6-7build2 bc=1.07.1-3build1 libbz2-dev=1.0.8-5build1 \ |
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wget=1.21.2-2ubuntu1 openmpi-bin=4.1.2-2ubuntu1 \ |
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libopenmpi-dev=4.1.2-2ubuntu1 openssh-client=1:8.9p1-3 \ |
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ca-certificates=20211016ubuntu0.22.04.1 |
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WORKDIR /usr/bin |
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COPY AmberTools22.tar.bz2 . |
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RUN tar xjvf AmberTools22.tar.bz2 && rm AmberTools22.tar.bz2 |
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WORKDIR amber22_src |
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WORKDIR build |
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RUN chmod +x run_cmake |
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RUN ./run_cmake |
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RUN make -j 4 install |
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RUN echo "source /usr/bin/amber22/amber.sh" >> /etc/bash.bashrc |
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SHELL ["/bin/bash", "-c"] |
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ENV AMBERHOME="/usr/bin/amber22/" |
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ENV PATH="$AMBERHOME/bin:$PATH" |
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ENV PYTHONPATH="$AMBERHOME/lib/python3.10/site-packages" |
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RUN adduser -u 5678 --disabled-password --gecos "" appuser && chown -R appuser . |
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USER appuser |
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CMD ["uvicorn", "app.main:app", "--host", "0.0.0.0", "--port", "7860"] |
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