Singularity.nompi

# NOTE: this definition file depends on features only available in
# Singularity 3.2 and later.
BootStrap: docker
From: ubuntu:20.04
Stage: build
%post
    . /.singularity.d/env/10-docker*.sh

# GNU compiler
%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        g++ \
        gcc \
        gfortran
    rm -rf /var/lib/apt/lists/*

# CMake version 3.20.6
%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        make \
        wget
    rm -rf /var/lib/apt/lists/*
%post
    cd /
    mkdir -p /var/tmp && wget -q -nc --no-check-certificate -P /var/tmp https://github.com/Kitware/CMake/releases/download/v3.20.6/cmake-3.20.6-linux-x86_64.sh
    mkdir -p /usr/local
    /bin/sh /var/tmp/cmake-3.20.6-linux-x86_64.sh --prefix=/usr/local --skip-license
    rm -rf /var/tmp/cmake-3.20.6-linux-x86_64.sh
%environment
    export PATH=/usr/local/bin:$PATH
%post
    export PATH=/usr/local/bin:$PATH

# Python
%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        python3
    rm -rf /var/lib/apt/lists/*

%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        patch
    rm -rf /var/lib/apt/lists/*

# http://github.com/MRChemSoft/mrchem/archive/v@_VERSION_@.tar.gz
%post
    cd /
    mkdir -p /var/tmp && wget -q -nc --no-check-certificate -P /var/tmp http://github.com/MRChemSoft/mrchem/archive/v@_VERSION_@.tar.gz
    mkdir -p /var/tmp && tar -x -f /var/tmp/v@_VERSION_@.tar.gz -C /var/tmp -z
    mkdir -p /var/tmp/mrchem-@_VERSION_@/build && cd /var/tmp/mrchem-@_VERSION_@/build && cmake -DCMAKE_INSTALL_PREFIX=/usr/local/mrchem -D CMAKE_BUILD_TYPE=Release -D ENABLE_MPI=OFF -D ENABLE_OPENMP=ON -D ENABLE_ARCH_FLAGS=OFF /var/tmp/mrchem-@_VERSION_@
    cmake --build /var/tmp/mrchem-@_VERSION_@/build --target all -- -j$(nproc)
    cmake --build /var/tmp/mrchem-@_VERSION_@/build --target install -- -j$(nproc)
    rm -rf /var/tmp/mrchem-@_VERSION_@ /var/tmp/v@_VERSION_@.tar.gz

BootStrap: docker
From: ubuntu:20.04
%post
    . /.singularity.d/env/10-docker*.sh

# GNU compiler runtime
%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        libgfortran4 \
        libgomp1
    rm -rf /var/lib/apt/lists/*

# Python
%post
    apt-get update -y
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
        python3
    rm -rf /var/lib/apt/lists/*

# http://github.com/MRChemSoft/mrchem/archive/v@_VERSION_@.tar.gz
%files from build
    /usr/local/mrchem /usr/local/mrchem

%environment
    export PATH=$PATH:/usr/local/mrchem/bin
%post
    export PATH=$PATH:/usr/local/mrchem/bin

%runscript
    exec mrchem "$@"

%labels
    Author Stig Rune Jensen <stig.r.jensen@uit.no>
    Description MRChem program (OpenMP version)
    Version "v@_VERSION_@"


%help
    Shared memory parallel (OpenMP) build of MRChem on a Ubuntu-{os_version} base image.

    For a pure OpenMP run (n threads on one process) you can run the container
    just as the regular mrchem executable, here with input file molecule.inp:

        $ export OMP_NUM_THREADS=n
        $ ./<image-name>.sif molecule