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Update Dockerfile to use conda #117

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Update Dockerfile to use conda #117

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013de05
Update Dockerfile to use conda
javierbq Aug 31, 2023
c5877f3
added linker path for singularity
javierbq Sep 1, 2023
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58 changes: 31 additions & 27 deletions docker/Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -19,32 +19,36 @@

FROM nvcr.io/nvidia/cuda:11.6.2-cudnn8-runtime-ubuntu20.04

# Install base utilities
RUN apt-get update \
&& apt-get install -y build-essential \
&& apt-get install -y wget git \
&& apt-get clean \
&& rm -rf /var/lib/apt/lists/*

# Install miniconda
ENV CONDA_DIR /opt/conda
RUN wget --quiet https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda.sh && \
/bin/bash ~/miniconda.sh -b -p /opt/conda

# install mamba
RUN wget --quiet https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-$(uname)-$(uname -m).sh -O ~/mamba.sh && \
/bin/bash ~/mamba.sh -b
# Put conda in path so we can use conda activate
ENV PATH $CONDA_DIR/bin:$PATH

COPY env/SE3nv.yml /tmp/SE3nv.yml

RUN /root/mambaforge/bin/mamba env create -f /tmp/SE3nv.yml --prefix /opt/conda/envs/SE3nv

ENV PATH /opt/conda/envs/SE3nv/bin:$PATH

COPY . /app/RFdiffusion/

RUN apt-get -q update \
&& DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
git \
python3.9 \
python3-pip \
&& python3.9 -m pip install -q -U --no-cache-dir pip \
&& rm -rf /var/lib/apt/lists/* \
&& apt-get autoremove -y \
&& apt-get clean \
&& pip install -q --no-cache-dir \
dgl==1.0.2+cu116 -f https://data.dgl.ai/wheels/cu116/repo.html \
torch==1.12.1+cu116 --extra-index-url https://download.pytorch.org/whl/cu116 \
e3nn==0.3.3 \
wandb==0.12.0 \
pynvml==11.0.0 \
git+https://github.com/NVIDIA/dllogger#egg=dllogger \
decorator==5.1.0 \
hydra-core==1.3.2 \
pyrsistent==0.19.3 \
/app/RFdiffusion/env/SE3Transformer \
&& pip install --no-cache-dir /app/RFdiffusion --no-deps

WORKDIR /app/RFdiffusion

ENV DGLBACKEND="pytorch"

ENTRYPOINT ["python3.9", "scripts/run_inference.py"]
WORKDIR /app/RFdiffusion/env/SE3Transformer
RUN pip install --no-cache-dir -r requirements.txt
RUN python setup.py install
RUN pip install /app/RFdiffusion

ENV LD_LIBRARY_PATH $LD_LIBRARY_PATH:/opt/conda/envs/SE3nv/lib/
CMD /app/RFdiffusion/scripts/run_inference.py