re-introduce updated CSCS CI (#2402)

unit tests and examples now run again on CSCS premises:
- eiger: 2x AMD EPYC 7742 (multicore)
- todi: 4x GH200 modules (gpu: arbor is compiled with cuda 12.4 and runs
on the H100)

The distributed tests are not enabled as of now (due to current problems
with the gitlab runners). Once this is fixed, I will add another PR to
enable them.

The tests run automatically for every PR to master, but only for
whitelisted users. Manual trigger: make a comment with the content
`cscs-ci run default`.

Other changes:
- use rpaths for pyarb: helps the linker to find pugixml
- mark some more external CMake variables as advanced (from units)

.gitlab/cscs-ci-default.yaml

@@ -0,0 +1,122 @@
+include:
+  - remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
+
+stages:
+  - build_base
+  - build_app
+  - build_multiarch
+  - test
+
+# TARGET must be any of  {daint-gpu daint-mc alps-zen2 alps-a100 alps-mi200 alps-gh200 alps-mi300a}
+# eiger: 2x AMD EPYC 7742 64-Core, micro-arch: zen2
+# todi: 4x gh200 72-Core + H100, micro-arch: neoverse-v2, cuda-arch: 90
+
+build_base_image_x86_64:
+  extends: [.container-builder-cscs-zen2, .dynamic-image-name]
+  stage: build_base
+  variables:
+    DOCKERFILE: .gitlab/docker/Dockerfile.base
+    WATCH_FILECHANGES: '.gitlab/docker/Dockerfile.base'
+    PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/arbor/baseimg-x86_64
+    CSCS_BUILD_IN_MEMORY: TRUE
+    CSCS_REBUILD_POLICY: "if-not-exists"
+    DOCKER_BUILD_ARGS: '["IMG_BASE=ghcr.io/eth-cscs/docker-ci-ext/base-containers/spack-base:spack0.21.0-ubuntu22.04-cpu", "IMG_HELPER=ghcr.io/eth-cscs/docker-ci-ext/base-containers/spack-helper:ubuntu22.04-cpu", "TARGET=alps-zen2"]'
+
+build_base_image_aarch64:
+  extends: [.container-builder-cscs-gh200, .dynamic-image-name]
+  stage: build_base
+  variables:
+    DOCKERFILE: .gitlab/docker/Dockerfile.base
+    WATCH_FILECHANGES: '.gitlab/docker/Dockerfile.base'
+    PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/arbor/baseimg-aarch64
+    CSCS_BUILD_IN_MEMORY: TRUE
+    CSCS_REBUILD_POLICY: "if-not-exists"
+    DOCKER_BUILD_ARGS: '["IMG_BASE=ghcr.io/eth-cscs/docker-ci-ext/base-containers/spack-base:spack0.21.0-ubuntu22.04-cuda12.4.1", "IMG_HELPER=ghcr.io/eth-cscs/docker-ci-ext/base-containers/spack-helper:ubuntu22.04-cuda12.4.1", "TARGET=alps-gh200"]'
+
+build_app_image_x86_64:
+  extends: .container-builder-cscs-zen2
+  stage: build_app
+  needs:
+  - job: build_base_image_x86_64
+    artifacts: true
+  variables:
+    DOCKERFILE: .gitlab/docker/Dockerfile.app
+    PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/arbor/appimg-x86_64:$CI_COMMIT_SHORT_SHA
+    DOCKER_BUILD_ARGS: '["BASE_IMAGE=$BASE_IMAGE", "CXX_FLAGS=-march=znver2"]'
+
+build_app_image_aarch64:
+  extends: .container-builder-cscs-gh200
+  stage: build_app
+  needs:
+  - job: build_base_image_aarch64
+    artifacts: true
+  variables:
+    DOCKERFILE: .gitlab/docker/Dockerfile.app
+    PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/arbor/appimg-aarch64:$CI_COMMIT_SHORT_SHA
+    DOCKER_BUILD_ARGS: '["BASE_IMAGE=$BASE_IMAGE", "CXX_FLAGS=-mcpu=neoverse-v2 -mtune=neoverse-v2", "GPU=cuda", "GPU_ARCH=90"]'
+
+build_multiarch_image:
+  extends: .make-multiarch-image
+  stage: build_multiarch
+  variables:
+    PERSIST_IMAGE_NAME_X86_64: "$CSCS_REGISTRY_PATH/arbor/appimg-x86_64:$CI_COMMIT_SHORT_SHA"
+    PERSIST_IMAGE_NAME_AARCH64: "$CSCS_REGISTRY_PATH/arbor/appimg-aarch64:$CI_COMMIT_SHORT_SHA"
+    PERSIST_IMAGE_NAME: "$CSCS_REGISTRY_PATH/arbor/appimg:$CI_COMMIT_SHORT_SHA"
+
+.test_unit:
+  stage: test
+  image: $CSCS_REGISTRY_PATH/arbor/appimg:$CI_COMMIT_SHORT_SHA
+  script:
+    - cd /arbor.src
+    - build/bin/unit-modcc
+    - build/bin/unit-local
+    - build/bin/unit
+    - scripts/run_cpp_examples.sh
+    - python -m venv --system-site-packages /arbor.install
+    - source /arbor.install/bin/activate
+    - python -m unittest discover -v -s python
+    - scripts/run_python_examples.sh
+    - scripts/test_executables.sh
+    - deactivate
+  variables:
+    SLURM_JOB_NUM_NODES: 1
+    SLURM_NTASKS: 1
+    SLURM_NTASKS_PER_NODE: 1
+    SLURM_TIMELIMIT: "00:30:00"
+    SLURM_CPU_BIND: "verbose,none"
+    USE_MPI: "NO"
+
+test_x86_64:
+  extends: [.container-runner-eiger-mc, .test_unit]
+  variables:
+    SLURM_CONSTRAINT: mc
+
+test_aarch64:
+  extends: [.container-runner-todi-gh200, .test_unit]
+
+## distributed tests don't work yet - possible problem with the gitlab runners
+#.test_distributed:
+#  stage: test
+#  image: $CSCS_REGISTRY_PATH/arbor/appimg:$CI_COMMIT_SHORT_SHA
+#  script:
+#    - cd /arbor.src
+#    - build/bin/unit-mpi
+#    - scripts/run_cpp_examples.sh -d
+#  variables:
+#    SLURM_JOB_NUM_NODES: 2
+#    SLURM_CPU_BIND: "verbose,rank_ldom"
+#    SLURM_TIMELIMIT: "00:30:00"
+#    USE_MPI: "YES"
+#
+#test_x86_64-distributed:
+#  extends: [.container-runner-eiger-mc, .test_distributed]
+#  variables:
+#    SLURM_CONSTRAINT: mc
+#    SLURM_NTASKS_PER_NODE: 8
+#
+#test_aarch64-distributed:
+#  extends: [.container-runner-todi-gh200, .test_distributed]
+#  variables:
+#    SLURM_GPUS_PER_NODE: 4
+#    SLURM_GPUS_PER_TASK: 1
+#    SLURM_NTASKS_PER_NODE: 4

.gitlab/docker/Dockerfile.app

@@ -0,0 +1,32 @@
+ARG BASE_IMAGE
+FROM $BASE_IMAGE
+
+COPY . /arbor.src
+
+ARG NUM_PROCS
+ARG CXX_FLAGS=""
+ARG GPU=none
+ARG GPU_ARCH=60
+
+RUN echo ${CXX_FLAGS}
+
+RUN mkdir -p /arbor.src/build \
+  && cd /arbor.src/build \
+  && cmake .. \
+     -GNinja \
+     -DCMAKE_INSTALL_PREFIX=/arbor.install \
+     -DCMAKE_BUILD_TYPE=Release \
+     -DBUILD_TESTING=ON \
+     -DARB_ARCH=none \
+     -DARB_CXX_FLAGS_TARGET="${CXX_FLAGS}" \
+     -DARB_WITH_ASSERTIONS=ON \
+     -DARB_WITH_PROFILING=ON \
+     -DARB_VECTORIZE=ON \
+     -DARB_WITH_PYTHON=ON \
+     -DARB_USE_HWLOC=ON \
+     -DARB_WITH_MPI=ON \
+     -DARB_GPU=$GPU\
+     -DCMAKE_CUDA_ARCHITECTURES=$GPU_ARCH \
+     -DARB_USE_GPU_RNG=ON \
+  && ninja -j${NUM_PROCS} tests examples pyarb \
+  && ninja install

.gitlab/docker/Dockerfile.base

@@ -0,0 +1,50 @@
+ARG IMG_BASE
+FROM $IMG_BASE as builder
+
+ARG TARGET
+RUN spack-install-helper --target $TARGET \
+  "git" \
+  "meson" \
+  "ninja" \
+  "cmake" \
+  "valgrind" \
+  "python" \
+  "hwloc" \
+  "boost" \
+  "fmt" \
+  "random123" \
+  "py-mpi4py" \
+  "py-sphinx" \
+  "py-svgwrite" \
+  "nlohmann-json" \
+  "py-pybind11" \
+  "py-numpy" \
+  "py-flake8" \
+  "py-black" \
+  "py-pytest" \
+  "py-seaborn" \
+  "py-pandas" \
+  "pugixml" \
+  "googletest"
+
+# end of builder container, now we are ready to copy necessary files
+# copy only relevant parts to the final container
+ARG IMG_HELPER
+FROM $IMG_HELPER
+
+# it is important to keep the paths, otherwise your installation is broken
+# all these paths are created with the above `spack-install-helper` invocation
+COPY --from=builder /opt/spack-environment /opt/spack-environment
+COPY --from=builder /opt/software /opt/software
+COPY --from=builder /opt/._view /opt/._view
+COPY --from=builder /etc/profile.d/z10_spack_environment.sh /etc/profile.d/z10_spack_environment.sh
+
+# Some boilerplate to get all paths correctly - fix_spack_install is part of thebase image
+# and makes sure that all important things are being correctly setup
+RUN fix_spack_install
+
+# Finally install software that is needed, e.g. compilers
+# It is also possible to build compilers via spack and let all dependencies be handled by spack
+RUN apt-get -yqq update && apt-get -yqq upgrade \
+ && apt-get -yqq install build-essential gfortran \
+ && rm -rf /var/lib/apt/lists/*

CMakeLists.txt

@@ -8,6 +8,9 @@ set(CMAKE_SUPPRESS_DEVELOPER_WARNINGS ON CACHE INTERNAL "" FORCE)
 # Make CUDA support throw errors if architectures remain unclear
 cmake_policy(SET CMP0104 NEW)
 
+# Ensure CMake is aware of the policies for modern RPATH behavior
+cmake_policy(SET CMP0072 NEW)
+
 # Set release as the default build type (CMake default is debug.)
 
 if (NOT CMAKE_BUILD_TYPE)
@@ -392,7 +395,7 @@ mark_as_advanced(FORCE RANDOM123_INCLUDE_DIR)
 mark_as_advanced(FORCE pybind11_DIR PYBIND11_PYTHONLIBS_OVERWRITE PYBIND11_PYTHON_VERSION PYBIND11_FINDPYTHON PYBIND11_INSTALL PYBIND11_INTERNALS_VERSION PYBIND11_NOPYTHON PYBIND11_SIMPLE_GIL_MANAGEMENT PYBIND11_TEST)
 mark_as_advanced(FORCE pugixml_DIR)
 mark_as_advanced(FORCE fmt_DIR)
-mark_as_advanced(FORCE units_DIR UNITS_BUILD_OBJECT_LIBRARY UNITS_BUILD_SHARED_LIBRARY UNITS_HEADER_ONLY UNITS_NAMESPACE)
+mark_as_advanced(FORCE units_DIR UNITS_BUILD_OBJECT_LIBRARY UNITS_BUILD_SHARED_LIBRARY UNITS_HEADER_ONLY UNITS_NAMESPACE UNITS_BUILD_FUZZ_TARGETS UNITS_ENABLE_TESTS)
 mark_as_advanced(FORCE tinyopt_DIR)
 mark_as_advanced(FORCE CXXFEATURECHECK_DEBUG)
 mark_as_advanced(FORCE CPM_DONT_CREATE_PACKAGE_LOCK CPM_DONT_UPDATE_MODULE_PATH CPM_DOWNLOAD_ALL CPM_INCLUDE_ALL_IN_PACKAGE_LOCK CPM_LOCAL_PACKAGES_ONLY CPM_SOURCE_CACHE CPM_USE_NAMED_CACHE_DIRECTORIES)

python/CMakeLists.txt

@@ -49,10 +49,20 @@ set_target_properties(pyarb PROPERTIES OUTPUT_NAME _arbor)
 #   arbor.cpython-36m-x86_64-linux-gnu.so
 set_target_properties(pyarb PROPERTIES PREFIX "${PYTHON_MODULE_PREFIX}" SUFFIX "${PYTHON_MODULE_EXTENSION}")
 
+# Set RPATH for the installation phase
+if(APPLE)
+    set_target_properties(pyarb PROPERTIES INSTALL_RPATH "@loader_path")  # Relative RPATH for macOS
+else()
+    set_target_properties(pyarb PROPERTIES INSTALL_RPATH "$ORIGIN")  # Use relative RPATH on Linux
+endif()
+
 # This dependency has to be spelt out again, despite being added to
 # pyarb_obj because CMake.
 target_link_libraries(pyarb PRIVATE arbor arborenv arborio pybind11::module)
 
+# Ensure RPATH is preserved during installation
+set_target_properties(pyarb PROPERTIES INSTALL_RPATH_USE_LINK_PATH TRUE)
+
 # Add support for mpi4py if available.
 if (ARB_WITH_MPI)
     find_python_module(mpi4py)