add resources to dockerfile + .dockerignore

.dockerignore

+lightning_logs
+**/__pycache__
+lib/conda
+**/*egg-info

Dockerfile

@@ -3,9 +3,22 @@ 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_minimal.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