source: docker/Dockerfile@ 91c409

###
### BUILD1 STAGE
###
FROM ubuntu:18.04 AS build-boost-stage
WORKDIR /home/molecuilder

# add all packages for boost
RUN apt-get update && apt-get install -y \
        bzip2 \
        cmake \
        g++ \
        git \
        libbz2-dev \
        libgsl0-dev \
        libblas-dev \
        libpython3-dev \
        libcppunit-dev \
        python3-dev \
        python3-numpy \
        wget \
&& rm -rf /var/lib/apt-get/lists/*
# link pyconfig-config as it's used by both boost's bootstrap and boost.m4 to find python
# RUN ln -s /usr/bin/python3.6-config /usr/bin/python-config

# compile boost libs
ADD boost_1_69_0.tar.bz2 .
RUN (cd boost_1_69_0 && \
        echo "# Configure specific Python version.\nusing python : 3.6m : /usr/bin/python3.6m : /usr/include/python3.6m : /usr/lib/x86_64-linux-gnu ;\n\nusing mpi ;" >user-config.jam && \
        ./bootstrap.sh && \
        ./b2 \
                -j8 \
                --build-type=complete \
                --build-dir=build64 \
                --layout=tagged \
                --prefix=/home/molecuilder/_pkgs/boost-1.69 \
                --user-config=user-config.jam \
                variant=release \
                threading=multi \
                install)
RUN rm -rf boost_1_69_0.tar.bz2

# build molecuilder
###
### BUILD2 STAGE
###
FROM ubuntu:18.04 as build-molecuilder-stage
WORKDIR /home/molecuilder
ENV MOLECUILDER_VERSION 1.6.1

# copy build boost
COPY --from=build-boost-stage /home/molecuilder/_pkgs /home/molecuilder/_pkgs

# add all packages for boost
RUN apt-get update && apt-get install -y \
        bzip2 \
        cmake \
        g++ \
        git \
        libbz2-dev \
        libgsl0-dev \
        libblas-dev \
        libpython3-dev \
        libcppunit-dev \
        python3-dev \
        wget \
&& rm -rf /var/lib/apt-get/lists/*
# link pyconfig-config as it's used by both boost's bootstrap and boost.m4 to find python
RUN ln -s /usr/bin/python3.6-config /usr/bin/python-config
RUN ln -s /home/molecuilder/_pkgs/boost-1.69/lib/libboost_python36-mt-x64.so /home/molecuilder/_pkgs/boost-1.69/lib/libboost_python-mt-x64.so
RUN ln -s /home/molecuilder/_pkgs/boost-1.69/lib/libboost_numpy36-mt-x64.so /home/molecuilder/_pkgs/boost-1.69/lib/libboost_numpy3-mt-x64.so

ENV ARCHIVE molecuilder-1.6.1.tar.bz2
COPY dependencies_ubuntu18_04.txt .
RUN apt-get update && apt-get install -y \
    `cat dependencies_ubuntu18_04.txt` \
&& rm -rf /var/lib/apt-get/lists/*
# update locate db, otherwise pyconfig.h is not found
RUN updatedb
COPY libqt4-3d*.deb ./
RUN dpkg -i libqt4-3d-dev_1.0-tp2_amd64.deb libqt4-3d_1.0-tp2_amd64.deb
COPY $ARCHIVE .
#RUN (GIT_SSL_NO_VERIFY=true git clone -b stable https://molecuilder.t3m4.net/git/molecuilder.git molecuilder && \
#RUN (cd molecuilder && \
#       git checkout v$MOLECUILDER_VERSION && \
#       ./bootstrap)
RUN (cp `basename $ARCHIVE` `basename $ARCHIVE | sed -e "s#-#_#" -e "s#\(\.tar\.${suffix}\)#.orig\1#"`)
RUN ( tar -jxvf $ARCHIVE && \
        cd molecuilder-1.6.1 && \
        mkdir -p build64 && \
        cd build64 && \
        ../configure \
                -C \
                'PKG_CONFIG_PATH=' \
                'BOOST_PYTHON_CONFIG=/usr/bin/python3-config' \
                '--with-boost=/home/molecuilder/_pkgs/boost-1.69' \
                '--enable-jobmarket' \
                '--enable-python' \
                '--enable-qtgui' \
                '--disable-qwt' \
                '--enable-vmg' \
                '--with-vmg-mpi' \
                '--enable-levmar' \
                '--disable-valgrind' \
                '--enable-action-thread' \
                '--disable-debug' \
                'CXXFLAGS=-Wall -g0 -O3' \
                'CXX=mpic++' 'CC=mpicc' 'FC=mpif90' \
                '--disable-qtgui-capture-log' \
                '--with-default-parallel=none' \
                'PYTHON=/usr/bin/python3' \
                'QT_CFLAGS=-I/usr/share/qt4/include -I/usr/share/qt4/include/Qt -I/usr/share/qt4/include/QtCore -I/usr/share/qt4/include/QtGui' \
                'QT_LDFLAGS=-L/usr/lib/x86_64-linux-gnu -L/usr/lib' \
                'QT_LIBS=-lQtCore -lQtGui -lQtOpenGL -lQt3D' \
                '--prefix=/home/molecuilder/_pkgs/molecuilder-1.6.1')
RUN (cd molecuilder-1.6.1/build64 && \
        make -j8 && \
        make install)
#RUN (cd molecuilder-1.6.1/ && \
#       debuild -j6 -ub -uc)
#RUN mv molecuilder-1.6.1/build64/*.deb . && \
#       rm -rf molecuilder

###
### DEPLOY STAGE
###
FROM ubuntu:18.04
WORKDIR /home/molecuilder

RUN apt-get -y update && apt-get install -y \
        iproute2 \
        libblas3 \
        libgfortran3 \
        libglvnd0 \
        libgsl23 \ 
        liblapack3 \
        libopenmpi-dev \
        libpython3.6-minimal \
        libqt4-opengl \
        libqtcore4 \
        libqtgui4 \
        libqwt5-qt4 \
        mpi-default-bin \
        openmpi-bin \
        openmpi-common \
        python3 \
        python3-pip \
        units \
        mesa-utils \
        libgl1-mesa-glx
COPY --from=build-molecuilder-stage /home/molecuilder/_pkgs ./_pkgs
COPY libqt4-3d_1.0-tp2_amd64.deb /tmp
COPY run_poolworker.sh /tmp
RUN dpkg -i /tmp/libqt4-3d_1.0-tp2_amd64.deb && \
        rm -f /tmp/libqt4-3d_1.0-tp2_amd64.deb
ENV OMPI_MCA_plm_rsh_agent /bin/false
ENV PATH "$PATH:/home/molecuilder/_pkgs/molecuilder-1.6.1"

# install for taking screenshots
RUN /usr/bin/python3 -m pip install pyscreenshot
RUN apt-get -y update && DEBIAN_FRONTEND=noninteractive TZ="Europe/Amsterdam" apt-get -y install tzdata
RUN apt -y install libjpeg9-dev zlibc zlib1g-dev gnome-screenshot python3-tk
RUN /usr/bin/python3 -m pip install pyautogui

RUN mkdir -p /tmp/molecuilder

# allow OpenGL to work in dockerized container (start with --privileged)
ENV NVIDIA_DRIVER_CAPABILITIES all
ENV QT_X11_NO_MITSHM=1
EnV LIBGL_ALWAYS_INDIRECT=1