diff --git a/CMakeLists.txt b/CMakeLists.txt index 30ed8e3496..96d84d8f48 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -300,14 +300,14 @@ else() set(__cp2k_ext "ssmp") endif() -set(__cp2k_cmake_name "cmake_build_cpu") +set(__cp2k_cmake_name "local") if(CP2K_USE_ACCEL MATCHES "CUDA") - set(__cp2k_cmake_name "cmake_build_cuda") + set(__cp2k_cmake_name "local_cuda") endif() if(CP2K_USE_ACCEL MATCHES "HIP") - set(__cp2k_cmake_name "cmake_build_hip") + set(__cp2k_cmake_name "local_hip") endif() # we can run the src consistency checks without actually searching for any @@ -931,12 +931,9 @@ if(NOT CP2K_USE_LIBTORCH) endif() if(CP2K_ENABLE_REGTESTS OR cp2k_TESTS) - message( - "\n\n" - "To run the regtests you need to run the following commands\n" - "\n\n cd ..\n" - "tests/do_regtest.py -cp2kdir . -nobuild -version ${__cp2k_cmake_exts} -arch ${__cp2k_cmake_name}\n\n" - ) + message("\n\n" "To run the regtests you need to run the following commands\n" + "\n\n cd ..\n" + "./tests/do_regtest.py ${__cp2k_cmake_name} ${__cp2k_cmake_exts}\n\n") endif() # files needed for cmake diff --git a/tools/docker/Dockerfile.test_cmake b/tools/docker/Dockerfile.test_cmake index bbf971bb9f..083fcbc665 100644 --- a/tools/docker/Dockerfile.test_cmake +++ b/tools/docker/Dockerfile.test_cmake @@ -59,17 +59,27 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \ ./scripts/ RUN ./scripts/generate_arch_files.sh && rm -rf ./build +# Install DBCSR. +WORKDIR /opt/dbcsr +COPY ./tools/docker/scripts/install_dbcsr.sh . +RUN ./install_dbcsr.sh -# Install CP2K using CMake. +# Install CP2K sources. WORKDIR /opt/cp2k COPY ./src ./src -COPY ./exts ./exts +COPY ./data ./data +COPY ./tests ./tests COPY ./tools/build_utils ./tools/build_utils COPY ./cmake ./cmake COPY ./CMakeLists.txt . -COPY ./tools/docker/scripts/test_cmake.sh . -RUN ./test_cmake.sh 2>&1 | tee report.log +# Build CP2K with CMake and run regression tests. +ARG TESTOPTS="" +COPY ./tools/docker/scripts/test_regtest_cmake.sh ./ +RUN /bin/bash -o pipefail -c " \ + TESTOPTS='${TESTOPTS}' \ + ./test_regtest_cmake.sh |& tee report.log && \ + rm -rf regtesting" # Output the report if the image is old and was therefore pulled from the build cache. CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index d97d90c28b..0ad09c644a 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -50,7 +50,7 @@ def main() -> None: f.write(toolchain_full() + regtest("sdbg", "minimal")) with OutputFile(f"Dockerfile.test_cmake", args.check) as f: - f.write(toolchain_full() + install_cp2k_cmake()) + f.write(toolchain_full() + regtest_cmake()) for version in "ssmp", "psmp": with OutputFile(f"Dockerfile.test_asan-{version}", args.check) as f: @@ -153,6 +153,36 @@ RUN /bin/bash -o pipefail -c " \ ) +# ====================================================================================== +def regtest_cmake(testopts: str = "") -> str: + return ( + rf""" +# Install DBCSR. +WORKDIR /opt/dbcsr +COPY ./tools/docker/scripts/install_dbcsr.sh . +RUN ./install_dbcsr.sh + +# Install CP2K sources. +WORKDIR /opt/cp2k +COPY ./src ./src +COPY ./data ./data +COPY ./tests ./tests +COPY ./tools/build_utils ./tools/build_utils +COPY ./cmake ./cmake +COPY ./CMakeLists.txt . + +# Build CP2K with CMake and run regression tests. +ARG TESTOPTS="{testopts}" +COPY ./tools/docker/scripts/test_regtest_cmake.sh ./ +RUN /bin/bash -o pipefail -c " \ + TESTOPTS='${{TESTOPTS}}' \ + ./test_regtest_cmake.sh |& tee report.log && \ + rm -rf regtesting" +""" + + print_cached_report() + ) + + # ====================================================================================== def regtest_postponed(version: str, arch: str = "local") -> str: return ( @@ -413,26 +443,6 @@ COPY ./tools/regtesting ./tools/regtesting """ -# ====================================================================================== -def install_cp2k_cmake() -> str: - return ( - rf""" - -# Install CP2K using CMake. -WORKDIR /opt/cp2k -COPY ./src ./src -COPY ./exts ./exts -COPY ./tools/build_utils ./tools/build_utils -COPY ./cmake ./cmake -COPY ./CMakeLists.txt . - -COPY ./tools/docker/scripts/test_cmake.sh . -RUN ./test_cmake.sh 2>&1 | tee report.log -""" - + print_cached_report() - ) - - # ====================================================================================== def toolchain_full( base_image: str = "ubuntu:22.04", with_gcc: str = "system", **kwargs: str diff --git a/tools/docker/scripts/install_dbcsr.sh b/tools/docker/scripts/install_dbcsr.sh index cd289fc739..a9f6857e0e 100755 --- a/tools/docker/scripts/install_dbcsr.sh +++ b/tools/docker/scripts/install_dbcsr.sh @@ -1,119 +1,38 @@ #!/bin/bash -e -# TODO: Review and if possible fix shellcheck errors. -# shellcheck disable=all +# shellcheck disable=SC1091 +source /opt/cp2k-toolchain/install/setup -[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 -SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)" +DBCSR_ver="2.6.0" +DBCSR_sha256="c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6" -DBCSR_ver="2.5.0" -DBCSR_sha256="e5c545ec16688027537f7865976b905c0783d038ec289e65635e63e961330601" -source "${SCRIPT_DIR}"/common_vars.sh -source "${SCRIPT_DIR}"/tool_kit.sh -source "${SCRIPT_DIR}"/signal_trap.sh -source "${INSTALLDIR}"/toolchain.conf -source "${INSTALLDIR}"/toolchain.env - -[ -f "${BUILDDIR}/setup_dbcsr" ] && rm "${BUILDDIR}/setup_dbcsr" - -DBCSR_CFLAGS='' -DBCSR_LDFLAGS='' -DBCSR_LIBS='' -! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}" -cd "${BUILDDIR}" - -####case "$with_dbcsr" in -#### __INSTALL__) echo "==================== Installing DBCSR ====================" -# -# to be restored to the right value when this script is included in the toolchain -pkg_install_dir="${INSTALLDIR}/DBCSR" -install_lock_file="$pkg_install_dir/install_successful" -if verify_checksums "${install_lock_file}"; then - echo "DBCSR-${DBCSR_ver} is already installed, skipping it." -else - if [ -f dbcsr-${DBCSR_ver}.tar.gz ]; then - echo "dbcsr-${DBCSR_ver}.tar.gz is found" - else - wget -q "https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_ver}.tar.gz" -O "dbcsr-${DBCSR_ver}.tar.gz" - fi - echo "Installing from scratch into ${pkg_install_dir}" - [ -d dbcsr-${DBCSR_ver} ] && rm -rf dbcsr-${DBCSR_ver} - tar xzf dbcsr-${DBCSR_ver}.tar.gz - cd dbcsr-${DBCSR_ver} - mkdir build - cd build - # build compilation option list - COMPILATION_OPTIONS="-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} -DUSE_OPENMP=ON -DBUILD_TESTING=NO -DWITH_EXAMPLES=NO" - if [ "$MPI_MODE" == "no" ]; then - COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_MPI=no" - fi - if [ "$ENABLE_CUDA" == "__TRUE__" ]; then - COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=nvidia -DWITH_GPU=P100" - fi - if [ "$ENABLE_HIP" == "__TRUE__" ]; then - COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=hip -DWITH_GPU=Mi250" - fi - cmake $COMPILATION_OPTIONS .. - make -j $(get_nprocs) #> make.log 2>&1 - make install #> install.log 2>&1 - cd .. - write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})" - DBCSR_CFLAGS="-I'${pkg_install_dir}/include'" - DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'" +wget -q "https://github.com/cp2k/dbcsr/releases/download/v${DBCSR_ver}/dbcsr-${DBCSR_ver}.tar.gz" +echo "${DBCSR_sha256} dbcsr-${DBCSR_ver}.tar.gz" | sha256sum --check > /dev/null + +tar xzf dbcsr-${DBCSR_ver}.tar.gz +cd dbcsr-${DBCSR_ver} + +mkdir build +cd build + +if ! cmake -DCMAKE_INSTALL_PREFIX=/opt/dbcsr -DUSE_MPI=ON -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then + cat cmake.log + exit 1 fi -### ;; -### __SYSTEM__) -### echo "==================== Finding DBCSR from system paths ====================" -### check_lib -ldbcsr "dbcsr" -### add_include_from_paths DBCSR_CFLAGS "dbcsr.h" $INCLUDE_PATHS -### add_lib_from_paths DBCSR_LDFLAGS "dbcsr.*" $LIB_PATHS -### ;; -### __DONTUSE__) -### report_error ${LINENO} "It is not possible to compile cp2k without dbcsr" -### ;; -### *) -echo "==================== Linking DBCSR to user paths ====================" -#####pkg_install_dir="$with_dbcsr" -check_dir "${pkg_install_dir}/lib" -check_dir "${pkg_install_dir}/include" -DBCSR_CFLAGS="-I'${pkg_install_dir}/include'" -DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'" -##;; -##esac -##if [ "$with_dbcsr" != "__DONTUSE__" ]; then -DBCSR_LIBS="-ldbcsr" -## if [ "$with_dbscr" != "__SYSTEM__" ]; then -cat << EOF > "${BUILDDIR}/setup_dbcsr" -prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib" -prepend_path LD_RUN_PATH "$pkg_install_dir/lib" -prepend_path LIBRARY_PATH "$pkg_install_dir/lib" -prepend_path CPATH "$pkg_install_dir/include" -prepend_path CMAKE_INSTALL_PREFIX "${pkg_install_dir}" -EOF -## cat "${BUILDDIR}/setup_dbcsr" >> $SETUPFILE -## fi -cat << EOF >> "${BUILDDIR}/setup_dbcsr" -export DBCSR_CFLAGS="${DBCSR_CFLAGS}" -export DBCSR_LDFLAGS="${DBCSR_LDFLAGS}" -export DBCSR_LIBS="${DBCSR_LIBS}" -export CP_DFLAGS="\${CP_DFLAGS} IF_CUDA(-D__DBCSR_ACC -D__DBCSR|IF_HIP(-D__DBCSR_ACC -D__DBCSR|-D__DBCSR))" -export CP_CFLAGS="\${CP_CFLAGS} ${DBCSR_CFLAGS}" -export CP_LDFLAGS="\${CP_LDFLAGS} ${DBCSR_LDFLAGS}" -export CP_LIBS="${DBCSR_LIBS} \${CP_LIBS}" -export DBCSR_ROOT="$pkg_install_dir" -EOF -cat "${BUILDDIR}/setup_dbcsr" >> $SETUPFILE +if ! make -j &> make.log; then + cat make.log + exit 1 +fi -#else -# echo "DBCSR is a hard dependency for cp2k" -# exit 1 -#fi +if ! make install VERBOSE=1 &> install.log; then + cat install.log + exit 1 +fi -load "${BUILDDIR}/setup_dbcsr" -write_toolchain_env "${INSTALLDIR}" +cd .. +rm -rf build "dbcsr-${DBCSR_ver}" "dbcsr-${DBCSR_ver}.tar.gz" -cd "${ROOTDIR}" -report_timing "DBCSR" +#EOF diff --git a/tools/docker/scripts/test_cmake.sh b/tools/docker/scripts/test_cmake.sh deleted file mode 100755 index cf4e77e3f5..0000000000 --- a/tools/docker/scripts/test_cmake.sh +++ /dev/null @@ -1,59 +0,0 @@ -#!/bin/bash -e - -# shellcheck disable=SC1091 -source /opt/cp2k-toolchain/install/setup - -ln -s /opt/cp2k/tools/build_utils/fypp /bin/fypp - -DBCSR_ver="2.6.0" - -if [ -f dbcsr-${DBCSR_ver}.tar.gz ]; then - echo "dbcsr-${DBCSR_ver}.tar.gz is found" -else - wget -q "https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_ver}.tar.gz" -O "dbcsr-${DBCSR_ver}.tar.gz" -fi - -[ -d dbcsr-${DBCSR_ver} ] && rm -rf dbcsr-${DBCSR_ver} -tar xzf dbcsr-${DBCSR_ver}.tar.gz > dbcsr-build.log 2>&1 -cd dbcsr-${DBCSR_ver} -mkdir build -cd build -cmake -DCMAKE_INSTALL_PREFIX=/opt/cp2k -DUSE_MPI=ON -DUSE_OPENMP=ON -DUSE_SMM=blas .. > dbcsr-build.log 2>&1 -make > dbcsr-build.log 2>&1 && make install > dbcsr-build.log 2>&1 -cd ../.. -mkdir build -cd build - -if ! cmake \ - -DCMAKE_INSTALL_PREFIX=/opt/cp2k \ - -Werror=dev \ - -DCP2K_USE_VORI=ON \ - -DCP2K_USE_COSMA=NO \ - -DCP2K_BLAS_VENDOR=OpenBLAS \ - -DCP2K_USE_SPGLIB=ON \ - -DCP2K_USE_LIBINT2=ON \ - -DCP2K_USE_LIBXC=ON \ - -DCP2K_USE_LIBTORCH=OFF \ - -DCP2K_USE_MPI=ON \ - -DCP2K_USE_MPI_F08=ON \ - -DCP2K_ENABLE_REGTESTS=ON \ - .. |& tee ./cmake.log; then - echo -e "\nSummary: CMake failed." - echo -e "Status: FAILED\n" -fi - -if grep -A5 'CMake Warning' ./cmake.log; then - echo -e "\nSummary: Found CMake warnings." - echo -e "Status: FAILED\n" -fi - -echo -e '\n\nCompiling cp2k...' -if make -j; then - echo -e "\nSummary: Compilation works fine." - echo -e "Status: OK\n" -else - echo -e "\nSummary: Compilation failed." - echo -e "Status: FAILED\n" -fi - -#EOF diff --git a/tools/docker/scripts/test_regtest_cmake.sh b/tools/docker/scripts/test_regtest_cmake.sh new file mode 100755 index 0000000000..d042d5d19d --- /dev/null +++ b/tools/docker/scripts/test_regtest_cmake.sh @@ -0,0 +1,77 @@ +#!/bin/bash + +# author: Ole Schuett + +ulimit -c 0 # Disable core dumps as they can take a very long time to write. + +# Check available shared memory - needed for MPI inter-process communication. +SHM_AVAIL=$(df --output=avail -m /dev/shm | tail -1) +if ((SHM_AVAIL < 1024)); then + echo "ERROR: Not enough shared memory. If you're running docker use --shm-size=1g." + exit 1 +fi + +# shellcheck disable=SC1091 +source /opt/cp2k-toolchain/install/setup + +# Run CMake. +mkdir build +cd build || exit 1 +if ! cmake \ + -DCMAKE_INSTALL_PREFIX=/opt/cp2k \ + -Werror=dev \ + -DCP2K_USE_VORI=ON \ + -DCP2K_USE_COSMA=NO \ + -DCP2K_BLAS_VENDOR=OpenBLAS \ + -DCP2K_USE_SPGLIB=ON \ + -DCP2K_USE_LIBINT2=ON \ + -DCP2K_USE_LIBXC=ON \ + -DCP2K_USE_LIBTORCH=OFF \ + -DCP2K_USE_MPI=ON \ + -DCP2K_USE_MPI_F08=ON \ + -DCP2K_ENABLE_REGTESTS=ON \ + .. &> ./cmake.log; then + tail -n 100 cmake.log + echo -e "\nSummary: CMake failed." + echo -e "Status: FAILED\n" + exit 0 +fi + +# Check for CMake warnings. +if grep -A5 'CMake Warning' ./cmake.log; then + echo -e "\nSummary: Found CMake warnings." + echo -e "Status: FAILED\n" + exit 0 +fi + +# Compile CP2K. +echo -n 'Compiling cp2k...' +if make -j &> make.log; then + echo "done." +else + echo -e "failed.\n\n" + tail -n 100 make.log + echo -e "\nSummary: Compilation failed." + echo -e "Status: FAILED\n" + exit 0 +fi + +# Fake installation of data files. +cd .. +mkdir -p ./share/cp2k +ln -s ../../data ./share/cp2k/data + +# Improve code coverage on COSMA. +export COSMA_DIM_THRESHOLD=0 + +ulimit -s unlimited +export OMP_STACKSIZE=64m + +# Run regtests. +echo -e "\n========== Running Regtests ==========" +set -x +./tests/do_regtest.py local psmp ${TESTOPTS:+""} + +exit 0 # Prevent CI from overwriting do_regtest's summary message. + +#EOF