FROM anibali/pytorch:2.0.0-cuda11.8-ubuntu22.04 USER root # Set up time zone. ENV TZ=UTC RUN sudo ln -snf /usr/share/zoneinfo/$TZ /etc/localtime # Install torch geometric RUN pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu118.html RUN pip install torch_geometric RUN pip install h5py ipykernel==5.5.5 ipywidgets==7.6.3 jupyter nglview==2.7.7 pandas RUN pip install pytorch-lightning==1.8.3 RUN pip install gradio #RUN pip install --no-cache-dir --upgrade -r requirements.txt RUN apt-get update; \ DEBIAN_FRONTEND=noninteractive; \ apt-get install -y --no-install-recommends --allow-downgrades\ bzip2=1.0.8-5build1 cmake=3.22.1-1ubuntu1.22.04.1 csh=20110502-7 \ make=4.3-4.1build1 gcc=4:11.2.0-1ubuntu1 gfortran=4:11.2.0-1ubuntu1 \ g++=4:11.2.0-1ubuntu1 flex=2.6.4-8build2 bison=2:3.8.2+dfsg-1build1 \ patch=2.7.6-7build2 bc=1.07.1-3build1 libbz2-dev=1.0.8-5build1 \ wget=1.21.2-2ubuntu1 openmpi-bin=4.1.2-2ubuntu1 \ libopenmpi-dev=4.1.2-2ubuntu1 openssh-client=1:8.9p1-3 \ ca-certificates=20211016ubuntu0.22.04.1 WORKDIR /usr/bin COPY AmberTools22.tar.bz2 . RUN tar xjvf AmberTools22.tar.bz2 && rm AmberTools22.tar.bz2 WORKDIR amber22_src WORKDIR build RUN chmod +x run_cmake RUN ./run_cmake RUN make -j 4 install RUN echo "source /usr/bin/amber22/amber.sh" >> /etc/bash.bashrc SHELL ["/bin/bash", "-c"] ENV AMBERHOME="/usr/bin/amber22/" ENV PATH="$AMBERHOME/bin:$PATH" ENV PYTHONPATH="$AMBERHOME/lib/python3.10/site-packages" RUN useradd -m -u 1000 user USER user ENV HOME=/home/user \ PATH=/home/user/.local/bin:$PATH WORKDIR $HOME/app COPY --chown=user . $HOME/app RUN adduser -u 5678 --disabled-password --gecos "" appuser && chown -R appuser . USER appuser CMD ["uvicorn", "app.main:app", "--host", "0.0.0.0", "--port", "7860"]