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Dockerfile
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FROM pytorch/pytorch:2.0.1-cuda11.7-cudnn8-runtime
LABEL author="Colby T. Ford <colby@tuple.xyz>"
## Environment Settings
ENV DEBIAN_FRONTEND=noninteractive
## Install Basic Dependencies
RUN apt-get clean && \
apt-get update && \
apt-get -y install \
sudo \
git \
curl \
wget \
g++
## Pip Install EvoDiff (and other dependencies)
RUN pip install evodiff \
torch_geometric \
torch_scatter
## Clone EvoDiff GitHub Repo (to get scripts)
RUN git clone https://github.com/microsoft/evodiff
## Set Working Directory
WORKDIR /workspace/evodiff
## Get UniRef50 Data
RUN cd data && \
# wget https://evodiff.blob.core.windows.net/evodiff-data/uniref50.tar.gz && \
wget -O uniref50.tar.gz https://zenodo.org/records/6564798/files/uniref50.tar.gz?download=1 && \
tar -xzf uniref50.tar.gz && \
rm uniref50.tar.gz