diff --git a/docker/Dockerfile b/docker/Dockerfile new file mode 100644 index 0000000..6e74dcb --- /dev/null +++ b/docker/Dockerfile @@ -0,0 +1,51 @@ +# Usage: +# git clone https://github.com/RosettaCommons/RFdiffusion.git +# cd RFdiffusion +# docker build -f docker/Dockerfile -t rfdiffusion . +# mkdir $HOME/inputs $HOME/outputs $HOME/models +# bash scripts/download_models.sh $HOME/models +# wget -P $HOME/inputs https://files.rcsb.org/view/5TPN.pdb + +# docker run -it --rm --gpus all \ +# -v $HOME/models:$HOME/models \ +# -v $HOME/inputs:$HOME/inputs \ +# -v $HOME/outputs:$HOME/outputs \ +# rfdiffusion \ +# inference.output_prefix=$HOME/outputs/motifscaffolding \ +# inference.model_directory_path=$HOME/models \ +# inference.input_pdb=$HOME/inputs/5TPN.pdb \ +# inference.num_designs=3 \ +# 'contigmap.contigs=[10-40/A163-181/10-40]' + +FROM nvcr.io/nvidia/cuda:11.6.2-cudnn8-runtime-ubuntu20.04 + +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 \ + icecream==2.1.3 \ + /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"] \ No newline at end of file