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dockerfile
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#
# Import ubuntu image from default dockerhub reposistory
#
FROM ubuntu
#
# Label for this DOCKERFILE
#
LABEL maintainer="Rajesh Prashanth Anandavadivel <rajeshprasanth@rediffmail.com>" version="1.0"
#
# Creating user qe-test
#
RUN useradd -m -d /home/qe-test qe-test
RUN passwd -d qe-test
#
# Prepare for prerequisites
#
RUN apt-get update
RUN apt-get --yes install tar sed gawk gfortran gcc g++ make
RUN apt-get --yes install wget curl
#
# Creating Quantum Espresso Directory
#
RUN mkdir -p /opt/espresso/espresso-6.4.1/bin
#
RUN cd /opt/espresso/espresso-6.4.1 \
&& wget https://gitlab.com/QEF/q-e/-/archive/qe-6.4.1/q-e-qe-6.4.1.tar.gz \
&& tar zxvf q-e-qe-6.4.1.tar.gz \
&& cd q-e-qe-6.4.1 && ./configure && make all \
&& find . -name *.x|gawk {'print "cp",$1,"/opt/espresso/espresso-6.4.1/bin"'}|bash \
&& rm -rf /opt/espresso/espresso-6.4.1/bin/q-e-qe-6.4.1 \
&& echo "export PATH=$PATH:/opt/espresso/espresso-6.4.1/bin/" >> /.bashrc
#
RUN su qe-test \
echo "export PATH=$PATH:/opt/espresso/espresso-6.4.1/bin/" >> ~/.bashrc