mirror of
https://github.com/mveril/qp-demo
synced 2024-12-22 12:23:49 +01:00
77 lines
3.1 KiB
Docker
77 lines
3.1 KiB
Docker
# For help about how Dockerfiles work, see https://docs.docker.com/engine/reference/builder
|
|
ARG UBUNTU_VERSION=20.04
|
|
FROM ubuntu:${UBUNTU_VERSION} AS builder
|
|
# Build argument (can be changed at build time
|
|
# This argument define timezone for tzdata requierd by qp_run
|
|
ARG tz=Etc/UTC
|
|
# Install all requierd packages
|
|
RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
|
|
# Git for download quantum package
|
|
git \
|
|
# All necessary packages to compile and run quantum package
|
|
curl wget python gfortran gcc g++ build-essential unzip liblapack-dev pkg-config autoconf zlib1g zlib1g-dev libgmp-dev
|
|
# Add user and switch to this user
|
|
RUN adduser --disabled-password --gecos '' builder
|
|
USER builder
|
|
# I don't know why but the USER environment variable is not set so I set it because it's requested for ninja
|
|
ENV USER=builder
|
|
# Go to home
|
|
WORKDIR /home/builder
|
|
# Download quantum package
|
|
RUN git clone --depth 1 --branch 2.1.2 https://github.com/QuantumPackage/qp2
|
|
# Go to quantum package
|
|
WORKDIR /home/builder/qp2
|
|
# Configure
|
|
RUN ./configure -i all -c config/gfortran_avx.cfg
|
|
# source don't work with /bin/sh (used by the run command so I use bash)
|
|
# Compile the code to a static build
|
|
RUN ["/bin/bash", "-c", "source quantum_package.rc ; qp export_as_tgz"]
|
|
|
|
# Used to unpack QP2
|
|
FROM busybox AS unpack
|
|
WORKDIR /tmp
|
|
COPY --from=builder /home/builder/qp2/quantum_package_static.tar.gz .
|
|
RUN tar -xf quantum_package_static.tar.gz
|
|
|
|
# This image is based from Ubuntu LTS
|
|
FROM ubuntu:${UBUNTU_VERSION}
|
|
LABEL version="2.1.2" \
|
|
maintainer.name="Mickaël Véril" \
|
|
quantum_package.author.name="Anthony Scemama" \
|
|
quantum_package.url="https://quantumpackage.github.io/qp2" \
|
|
quantum_package.repo="https://github.com/QuantumPackage/qp2" \
|
|
quantum_package.demo.repo="https://github.com/mveril/qp-demo" \
|
|
laboratory.name="Laboratoire de Chimie et Physique Quantique (LCPQ)" \
|
|
laboratory.url="http://www.lcpq.ups-tlse.fr/"
|
|
# Build argument (can be changed at build time
|
|
# This argument define the user name
|
|
ARG user=user
|
|
# This argument define timezone for tzdata requierd by qp_run
|
|
ARG tz=Etc/UTC
|
|
# Unminimize and install all requierd packages
|
|
RUN yes | unminimize && apt-get update && \
|
|
DEBIAN_FRONTEND=noninteractive apt-get install -y \
|
|
python htop vim emacs-nox screen tmux less wget curl tzdata man manpages-posix lsb-release \
|
|
&& rm -rf /var/lib/apt/lists/*
|
|
# Reconfigure tzdata with the good timezone
|
|
RUN echo $tz > /etc/timezone && rm -rf /etc/localtime && echo "set mouse=" > ~/.vimrc
|
|
RUN dpkg-reconfigure -f noninteractive tzdata
|
|
# Add user and switch to this user
|
|
RUN adduser --disabled-password --gecos '' $user
|
|
USER $user
|
|
# I don't know why but the USER environment variable is not set so I set it because it's requested for ninja
|
|
ENV USER=$user
|
|
# Go to home
|
|
WORKDIR /home/$user
|
|
# Copy examples
|
|
COPY --chown=$user examples examples
|
|
# Copy unpacked QP2 static
|
|
COPY --from=unpack --chown=$user /tmp/quantum_package_static qp2
|
|
# Prepare tmux and screen to use QPSH
|
|
RUN echo "set -g default-command /home/$user/qp2/bin/qpsh" >> .tmux.conf
|
|
RUN echo "shell \"/home/$user/qp2/bin/qpsh\"" >> .screenrc
|
|
# start a qp shell when run
|
|
CMD ["./qp2/bin/qpsh"]
|
|
|
|
|