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Dockerfile
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# To build:
# docker build --tag acpype:$(date +%Y.%m.%d) /path/to/acpype/
FROM ubuntu:20.04
LABEL maintainer="[email protected],[email protected]"
# set environment variables, to avoid pyc files and flushing buffer
ENV PYTHONDONTWRITEBYTECODE 1
ARG DEBIAN_FRONTEND=noninteractive
RUN apt-get update && apt-get install -y \
python3 openbabel python3-openbabel libgfortran5 libarpack++2-dev \
libcurl4 libjpeg-turbo8 python3-ipython \
&& apt-get autoremove -y && apt-get autoclean -y && apt-get clean -y \
&& rm -rf /var/lib/apt/lists/*
COPY run_acpype.py /home
COPY acpype /home/acpype
RUN ln -s /home/run_acpype.py /usr/local/bin/acpype