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Gustaf Ahdritz 2021-11-22 16:56:06 -05:00 committed by GitHub
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ARG IMAGE_NAME=nvcr.io/nvidia/pytorch:21.06-py3
FROM ${IMAGE_NAME} AS base
ENV DEBIAN_FRONTEND=noninteractive
RUN apt update && \
apt install -y aria2
COPY . /workspace/openfold
WORKDIR /workspace/openfold
RUN pip install -r requirements.txt
RUN python setup.py install
# TODO add all dependencies needed for inference
RUN wget -q -P openfold/resources \
https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt && \
mkdir -p tests/test_data/alphafold/common && \
ln -rs openfold/resources/stereo_chemical_props.txt tests/test_data/alphafold/common
RUN scripts/download_alphafold_params.sh openfold/resources
RUN gunzip tests/test_data/sample_feats.pickle.gz