mirror of
https://github.com/RosettaCommons/RFdiffusion.git
synced 2026-06-04 18:44:21 +08:00
51 lines
1.6 KiB
Docker
51 lines
1.6 KiB
Docker
# Usage:
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# git clone https://github.com/RosettaCommons/RFdiffusion.git
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# cd RFdiffusion
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# docker build -f docker/Dockerfile -t rfdiffusion .
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# mkdir $HOME/inputs $HOME/outputs $HOME/models
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# bash scripts/download_models.sh $HOME/models
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# wget -P $HOME/inputs https://files.rcsb.org/view/5TPN.pdb
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# docker run -it --rm --gpus all \
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# -v $HOME/models:$HOME/models \
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# -v $HOME/inputs:$HOME/inputs \
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# -v $HOME/outputs:$HOME/outputs \
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# rfdiffusion \
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# inference.output_prefix=$HOME/outputs/motifscaffolding \
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# inference.model_directory_path=$HOME/models \
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# inference.input_pdb=$HOME/inputs/5TPN.pdb \
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# inference.num_designs=3 \
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# 'contigmap.contigs=[10-40/A163-181/10-40]'
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FROM nvcr.io/nvidia/cuda:11.6.2-cudnn8-runtime-ubuntu20.04
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COPY . /app/RFdiffusion/
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RUN apt-get -q update \
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&& DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
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git \
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python3.9 \
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python3-pip \
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&& python3.9 -m pip install -q -U --no-cache-dir pip \
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&& rm -rf /var/lib/apt/lists/* \
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&& apt-get autoremove -y \
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&& apt-get clean \
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&& pip install -q --no-cache-dir \
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dgl==1.0.2+cu116 -f https://data.dgl.ai/wheels/cu116/repo.html \
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torch==1.12.1+cu116 --extra-index-url https://download.pytorch.org/whl/cu116 \
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e3nn==0.3.3 \
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wandb==0.12.0 \
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pynvml==11.0.0 \
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git+https://github.com/NVIDIA/dllogger#egg=dllogger \
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decorator==5.1.0 \
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hydra-core==1.3.2 \
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pyrsistent==0.19.3 \
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/app/RFdiffusion/env/SE3Transformer \
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&& pip install --no-cache-dir /app/RFdiffusion --no-deps
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WORKDIR /app/RFdiffusion
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ENV DGLBACKEND="pytorch"
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ENTRYPOINT ["python3.9", "scripts/run_inference.py"]
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