mirror of
https://github.com/mveril/qp-demo
synced 2024-08-24 21:41:47 +02:00
95 lines
3.3 KiB
Docker
95 lines
3.3 KiB
Docker
# For help about how Dockerfiles work, see https://docs.docker.com/engine/reference/builder
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ARG UBUNTU_VERSION=24.04
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FROM ubuntu:${UBUNTU_VERSION} AS builder
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# Build argument (can be changed at build time)
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# This argument defines the timezone for tzdata required by qp_run
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ARG tz=Etc/UTC
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# Install all required packages
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RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
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git \
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curl wget python3 gfortran gcc g++ build-essential unzip liblapack-dev pkg-config autoconf zlib1g zlib1g-dev libgmp-dev libzmq3-dev bzip2 ninja-build libhdf5-dev hdf5-tools file
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# Add user and switch to this user
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RUN adduser --disabled-password --gecos '' builder
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USER builder
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# I don't know why but the USER environment variable is not set so I set it because it's required for ninja
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ENV USER=builder
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# Go to home
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WORKDIR /home/builder
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# Download quantum package
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RUN git clone --depth 1 --branch v2.2.2 https://github.com/QuantumPackage/qp2
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# Go to quantum package
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WORKDIR /home/builder/qp2
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# Configure
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RUN ./configure -i trexio ; ./configure -i f77zmq ; \
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./configure -i ocaml ; ./configure -i docopt ;\
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./configure -i resultsFile
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RUN ./configure -c config/gfortran_avx.cfg
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# source don't work with /bin/sh (used by the run command so I use bash)
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# Compile the code to a static build
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RUN ["/bin/bash", "-c", "source quantum_package.rc ; qp export_as_tgz"]
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# Used to unpack QP2
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FROM busybox AS unpack
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WORKDIR /tmp
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COPY --from=builder /home/builder/qp2/quantum_package_static.tar.gz .
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RUN tar -xf quantum_package_static.tar.gz
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# This image is based from Ubuntu LTS
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FROM ubuntu:${UBUNTU_VERSION}
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LABEL version="2.2.2" \
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maintainer.name="Mickaël Véril" \
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quantum_package.author.name="Anthony Scemama" \
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quantum_package.url="https://quantumpackage.github.io/qp2" \
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quantum_package.repo="https://github.com/QuantumPackage/qp2" \
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quantum_package.demo.repo="https://github.com/mveril/qp-demo" \
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laboratory.name="Laboratoire de Chimie et Physique Quantique (LCPQ)" \
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laboratory.url="http://www.lcpq.ups-tlse.fr/"
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# Build argument (can be changed at build time)
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# This argument defines the user name
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ARG user=user
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# This argument defines the timezone for tzdata required by qp_run
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ARG tz=Etc/UTC
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# Unminimize and install all required packages
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RUN yes | unminimize && apt-get update && \
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DEBIAN_FRONTEND=noninteractive apt-get install -y \
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python3 htop vim emacs-nox screen tmux less wget curl tzdata man manpages-posix lsb-release hdf5-tools \
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&& rm -rf /var/lib/apt/lists/*
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# Reconfigure tzdata with the correct timezone
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RUN echo $tz > /etc/timezone && rm -rf /etc/localtime && echo "set mouse=" > ~/.vimrc
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RUN dpkg-reconfigure -f noninteractive tzdata
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# Add user and switch to this user
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RUN adduser --disabled-password --gecos '' $user
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USER $user
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# I don't know why but the USER environment variable is not set so I set it because it's required for ninja
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ENV USER=$user
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# Go to home
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WORKDIR /home/$user
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# Copy examples
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COPY --chown=$user examples examples
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# Copy unpacked QP2 static
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COPY --from=unpack --chown=$user /tmp/quantum_package_static qp2
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# Prepare tmux and screen to use QPSH
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RUN echo "set -g default-command /home/$user/qp2/bin/qpsh" >> .tmux.conf
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RUN echo "shell \"/home/$user/qp2/bin/qpsh\"" >> .screenrc
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# Start a qp shell when run
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CMD ["./qp2/bin/qpsh"]
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