Singularity

.gitignore

@@ -14,3 +14,4 @@ src/MarDyn_*.*
 *.a
 *.so
 doxygen_doc/
+tools/singularity/**/*.sif

tools/singularity/centos/base-system.def

@@ -0,0 +1,10 @@
+bootstrap: library
+from: centos:8
+
+%post
+    dnf makecache
+    dnf -y install filesystem
+    dnf -y install gcc-toolset-10-gcc gcc-toolset-10-gcc-c++ gcc-toolset-10-gdb
+    # can't get this to work...
+    #echo \#\!/bin/bash > /etc/profile.d/gcc10.sh
+    #echo source scl_source enable gcc-toolset-10 >> /etc/profile.d/gcc10.sh

tools/singularity/centos/devenv.def

@@ -0,0 +1,10 @@
+bootstrap: localimage
+from: base.sif
+stage: build
+
+%post
+    dnf -y install mpich mpich-devel
+    dnf -y install cmake git libuuid-devel ncurses-devel
+    dnf -y --enablerepo=powertools install ninja-build
+    # only for interactive debugging, disable later
+    dnf -y install nano

tools/singularity/centos/ls1-megamol.def

@@ -0,0 +1,65 @@
+bootstrap: localimage
+from: devenv.sif
+stage: build
+
+%files
+    # ../../../ls1-mardyn/cmake/ /tmp/ls1-mardyn/cmake/
+    # ../../../ls1-mardyn/src/ /tmp/ls1-mardyn/src/
+    # ../../../ls1-mardyn/CMakeLists.txt /tmp/ls1-mardyn/CMakeLists.txt
+
+%post
+    LS1_URL="https://github.com/reinago/ls1-mardyn.git"
+    LS1_BRANCH="master"
+    MEGAMOL_URL="https://github.com/reinago/megamol.git"
+    MEGAMOL_BRANCH="fs_x"
+    OSPRAY_URL="https://github.com/ospray/ospray.git"
+    OSPRAY_BRANCH="v2.8.0"
+    MY_BUILD_CONFIG="Release"
+    MY_PREFIX="/opt"
+    MY_BUILDENV="${HOME}/tmp"
+    # replaced by devenv intermediate container
+    # dnf -y install mpich mpich-devel
+    # dnf -y install cmake git libuuid-devel ncurses-devel
+    # dnf -y --enablerepo=powertools install ninja-build
+    # # only for interactive debugging, disable later
+    # dnf -y install nano
+
+    source scl_source enable gcc-toolset-10
+    mkdir -p ${MY_PREFIX}
+    mkdir -p ${MY_BUILDENV}
+
+    # ls1
+    export CFLAGS=-I/usr/include/mpich-x86_64
+    export CXXFLAGS=-I/usr/include/mpich-x86_64
+    cd ${MY_BUILDENV}
+    git clone --depth 1 --branch ${LS1_BRANCH} ${LS1_URL}
+    cd ls1-mardyn
+    cmake -B build -D ENABLE_MPI=ON -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/ls1 -D CMAKE_C_COMPILER=/usr/lib64/mpich/bin/mpicc -D CMAKE_CXX_COMPILER=/usr/lib64/mpich/bin/mpic++
+    cmake --build build --config ${MY_BUILD_CONFIG} -- -j
+    # this would work but does nothing currently
+    # cmake --install build --config ${MY_BUILD_CONFIG}
+
+    export PATH=/usr/lib64/mpich/bin:$PATH
+
+    # MegaMol half-build to fetch TBB
+    cd ${MY_BUILDENV}
+    git clone --depth 1 --branch ${MEGAMOL_BRANCH} ${MEGAMOL_URL}
+    cd megamol
+    cmake -G Ninja -B build -D ENABLE_MPI=ON -D MPI_GUESS_LIBRARY_NAME= -D ENABLE_GL=OFF -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/megamol -D CMAKE_MPI_C_COMPILER=gcc -D CMAKE_MPI_CXX_COMPILER=g++
+    cmake --build build --config ${MY_BUILD_CONFIG}
+    cmake --install build --config ${MY_BUILD_CONFIG}
+
+    # OSPRay complete build, using MegaMol's TBB
+    cd ${MY_BUILDENV}
+    export TBB_ROOT=${MY_BUILDENV}/megamol/build/_deps/tbb-install
+    git clone --depth 1 --branch ${OSPRAY_BRANCH} ${OSPRAY_URL}
+    cd ospray
+    cmake -S scripts/superbuild -B build/super -D BUILD_GLFW=OFF -D BUILD_OSPRAY_APPS=OFF -D DOWNLOAD_TBB=OFF -D BUILD_EMBREE_FROM_SOURCE=OFF -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/ospray -D CMAKE_BUILD_TYPE=Release -G Ninja
+    cmake --build build/super --config ${MY_BUILD_CONFIG}
+    cmake --install build/super --config ${MY_BUILD_CONFIG}
+
+    # now full MegaMol with OSPRAY
+    cd ${MY_BUILDENV}/megamol
+    cmake -B build -D BUILD_PLUGIN_MMOSPRAY=ON -D ospray_DIR=${MY_PREFIX}/ospray/ospray/lib64/cmake/ospray-2.8.0/ -D rkcommon_DIR=${MY_PREFIX}/ospray/rkcommon/lib64/cmake/rkcommon-1.8.0/
+    cmake --build build --config ${MY_BUILD_CONFIG}
+    cmake --install build --config ${MY_BUILD_CONFIG}

tools/singularity/ubuntu/base-system.def

@@ -0,0 +1,7 @@
+bootstrap: docker
+from: ubuntu:20.04
+
+%post
+    # this actually works in fakeroot
+    apt update && apt -y upgrade
+    apt -y install build-essential

tools/singularity/ubuntu/devenv.def

@@ -0,0 +1,11 @@
+bootstrap: localimage
+from: base-system.sif
+stage: build
+
+%post
+    export DEBIAN_FRONTEND=noninteractive
+    apt -y install mpich
+    apt -y install cmake git uuid-dev libncurses-dev
+    apt -y install ninja-build
+    # only for interactive debugging, disable later
+    apt -y install nano

tools/singularity/ubuntu/ls1-megamol.def

@@ -0,0 +1,60 @@
+bootstrap: localimage
+from: devenv.sif
+stage: build
+
+%files
+    # ../../../ls1-mardyn/cmake/ /tmp/ls1-mardyn/cmake/
+    # ../../../ls1-mardyn/src/ /tmp/ls1-mardyn/src/
+    # ../../../ls1-mardyn/CMakeLists.txt /tmp/ls1-mardyn/CMakeLists.txt
+
+%post
+    LS1_URL="https://github.com/reinago/ls1-mardyn.git"
+    LS1_BRANCH="master"
+    MEGAMOL_URL="https://github.com/UniStuttgart-VISUS/megamol.git"
+    MEGAMOL_BRANCH="master"
+    OSPRAY_URL="https://github.com/ospray/ospray.git"
+    OSPRAY_BRANCH="v2.8.0"
+    MY_BUILD_CONFIG="Release"
+    MY_PREFIX="/opt"
+    MY_BUILDENV="${HOME}/tmp"
+
+    mkdir -p ${MY_PREFIX}
+    mkdir -p ${MY_BUILDENV}
+
+    # ls1
+
+    # export CFLAGS=-I/usr/include/mpich-x86_64
+    # export CXXFLAGS=-I/usr/include/mpich-x86_64
+    cd ${MY_BUILDENV}
+    git clone --depth 1 --branch ${LS1_BRANCH} ${LS1_URL}
+    cd ls1-mardyn
+    cmake -B build -D ENABLE_MPI=ON -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/ls1 -D CMAKE_C_COMPILER=/usr/bin/mpicc -D CMAKE_CXX_COMPILER=/usr/bin/mpic++
+    cmake --build build --config ${MY_BUILD_CONFIG} -- -j
+
+    # this would work but does nothing currently
+    # cmake --install build --config ${MY_BUILD_CONFIG}
+
+    # export PATH=/usr/lib64/mpich/bin:$PATH
+
+    # MegaMol half-build to fetch TBB
+    cd ${MY_BUILDENV}
+    git clone --depth 1 --branch ${MEGAMOL_BRANCH} ${MEGAMOL_URL}
+    cd megamol
+    cmake -G Ninja -B build -D ENABLE_MPI=ON -D MPI_GUESS_LIBRARY_NAME= -D ENABLE_GL=OFF -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/megamol -D CMAKE_MPI_C_COMPILER=gcc -D CMAKE_MPI_CXX_COMPILER=g++
+    cmake --build build --config ${MY_BUILD_CONFIG}
+    cmake --install build --config ${MY_BUILD_CONFIG}
+
+    # OSPRay complete build, using MegaMol's TBB
+    cd ${MY_BUILDENV}
+    export TBB_ROOT=${MY_BUILDENV}/megamol/build/_deps/tbb-install
+    git clone --depth 1 --branch ${OSPRAY_BRANCH} ${OSPRAY_URL}
+    cd ospray
+    cmake -S scripts/superbuild -B build/super -D BUILD_GLFW=OFF -D BUILD_OSPRAY_APPS=OFF -D DOWNLOAD_TBB=OFF -D BUILD_EMBREE_FROM_SOURCE=OFF -D CMAKE_INSTALL_PREFIX=${MY_PREFIX}/ospray -D CMAKE_BUILD_TYPE=Release -G Ninja
+    cmake --build build/super --config ${MY_BUILD_CONFIG}
+    cmake --install build/super --config ${MY_BUILD_CONFIG}
+
+    # now full MegaMol with OSPRAY
+    cd ${MY_BUILDENV}/megamol
+    cmake -B build -D BUILD_PLUGIN_MMOSPRAY=ON -D ospray_DIR=${MY_PREFIX}/ospray/ospray/lib/cmake/ospray-2.8.0/ -D rkcommon_DIR=${MY_PREFIX}/ospray/rkcommon/lib/cmake/rkcommon-1.8.0/
+    cmake --build build --config ${MY_BUILD_CONFIG}
+    cmake --install build --config ${MY_BUILD_CONFIG}