mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 22:25:32 -04:00
Docker: Add regtests to CMake test
This commit is contained in:
Ole Schütt
Ole Schütt
parent
b85a701a21
commit
aa8cc80eb7
6 changed files with 155 additions and 201 deletions
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@ -300,14 +300,14 @@ else()
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set(__cp2k_ext "ssmp")
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endif()
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set(__cp2k_cmake_name "cmake_build_cpu")
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set(__cp2k_cmake_name "local")
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if(CP2K_USE_ACCEL MATCHES "CUDA")
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set(__cp2k_cmake_name "cmake_build_cuda")
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set(__cp2k_cmake_name "local_cuda")
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endif()
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if(CP2K_USE_ACCEL MATCHES "HIP")
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set(__cp2k_cmake_name "cmake_build_hip")
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set(__cp2k_cmake_name "local_hip")
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endif()
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# we can run the src consistency checks without actually searching for any
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@ -931,12 +931,9 @@ if(NOT CP2K_USE_LIBTORCH)
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endif()
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if(CP2K_ENABLE_REGTESTS OR cp2k_TESTS)
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message(
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"\n\n"
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"To run the regtests you need to run the following commands\n"
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"\n\n cd ..\n"
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"tests/do_regtest.py -cp2kdir . -nobuild -version ${__cp2k_cmake_exts} -arch ${__cp2k_cmake_name}\n\n"
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)
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message("\n\n" "To run the regtests you need to run the following commands\n"
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"\n\n cd ..\n"
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"./tests/do_regtest.py ${__cp2k_cmake_name} ${__cp2k_cmake_exts}\n\n")
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endif()
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# files needed for cmake
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@ -59,17 +59,27 @@ COPY ./tools/toolchain/scripts/arch_base.tmpl \
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./scripts/
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RUN ./scripts/generate_arch_files.sh && rm -rf ./build
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# Install DBCSR.
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WORKDIR /opt/dbcsr
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COPY ./tools/docker/scripts/install_dbcsr.sh .
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RUN ./install_dbcsr.sh
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# Install CP2K using CMake.
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# Install CP2K sources.
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WORKDIR /opt/cp2k
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COPY ./src ./src
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COPY ./exts ./exts
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COPY ./data ./data
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COPY ./tests ./tests
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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COPY ./tools/docker/scripts/test_cmake.sh .
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RUN ./test_cmake.sh 2>&1 | tee report.log
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# Build CP2K with CMake and run regression tests.
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ARG TESTOPTS=""
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COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
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RUN /bin/bash -o pipefail -c " \
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TESTOPTS='${TESTOPTS}' \
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./test_regtest_cmake.sh |& tee report.log && \
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rm -rf regtesting"
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# Output the report if the image is old and was therefore pulled from the build cache.
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CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/'
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@ -50,7 +50,7 @@ def main() -> None:
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f.write(toolchain_full() + regtest("sdbg", "minimal"))
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with OutputFile(f"Dockerfile.test_cmake", args.check) as f:
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f.write(toolchain_full() + install_cp2k_cmake())
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f.write(toolchain_full() + regtest_cmake())
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for version in "ssmp", "psmp":
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with OutputFile(f"Dockerfile.test_asan-{version}", args.check) as f:
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@ -153,6 +153,36 @@ RUN /bin/bash -o pipefail -c " \
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)
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# ======================================================================================
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def regtest_cmake(testopts: str = "") -> str:
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return (
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rf"""
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# Install DBCSR.
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WORKDIR /opt/dbcsr
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COPY ./tools/docker/scripts/install_dbcsr.sh .
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RUN ./install_dbcsr.sh
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# Install CP2K sources.
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WORKDIR /opt/cp2k
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COPY ./src ./src
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COPY ./data ./data
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COPY ./tests ./tests
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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# Build CP2K with CMake and run regression tests.
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ARG TESTOPTS="{testopts}"
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COPY ./tools/docker/scripts/test_regtest_cmake.sh ./
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RUN /bin/bash -o pipefail -c " \
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TESTOPTS='${{TESTOPTS}}' \
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./test_regtest_cmake.sh |& tee report.log && \
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rm -rf regtesting"
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"""
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+ print_cached_report()
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)
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# ======================================================================================
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def regtest_postponed(version: str, arch: str = "local") -> str:
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return (
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@ -413,26 +443,6 @@ COPY ./tools/regtesting ./tools/regtesting
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"""
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# ======================================================================================
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def install_cp2k_cmake() -> str:
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return (
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rf"""
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# Install CP2K using CMake.
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WORKDIR /opt/cp2k
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COPY ./src ./src
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COPY ./exts ./exts
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COPY ./tools/build_utils ./tools/build_utils
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COPY ./cmake ./cmake
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COPY ./CMakeLists.txt .
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COPY ./tools/docker/scripts/test_cmake.sh .
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RUN ./test_cmake.sh 2>&1 | tee report.log
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"""
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+ print_cached_report()
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)
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# ======================================================================================
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def toolchain_full(
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base_image: str = "ubuntu:22.04", with_gcc: str = "system", **kwargs: str
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@ -1,119 +1,38 @@
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#!/bin/bash -e
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# TODO: Review and if possible fix shellcheck errors.
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# shellcheck disable=all
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
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SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")" && pwd -P)"
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DBCSR_ver="2.6.0"
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DBCSR_sha256="c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6"
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DBCSR_ver="2.5.0"
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DBCSR_sha256="e5c545ec16688027537f7865976b905c0783d038ec289e65635e63e961330601"
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source "${SCRIPT_DIR}"/common_vars.sh
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source "${SCRIPT_DIR}"/tool_kit.sh
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source "${SCRIPT_DIR}"/signal_trap.sh
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source "${INSTALLDIR}"/toolchain.conf
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source "${INSTALLDIR}"/toolchain.env
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[ -f "${BUILDDIR}/setup_dbcsr" ] && rm "${BUILDDIR}/setup_dbcsr"
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DBCSR_CFLAGS=''
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DBCSR_LDFLAGS=''
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DBCSR_LIBS=''
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! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
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cd "${BUILDDIR}"
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####case "$with_dbcsr" in
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#### __INSTALL__)
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echo "==================== Installing DBCSR ===================="
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#
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# to be restored to the right value when this script is included in the toolchain
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pkg_install_dir="${INSTALLDIR}/DBCSR"
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install_lock_file="$pkg_install_dir/install_successful"
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if verify_checksums "${install_lock_file}"; then
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echo "DBCSR-${DBCSR_ver} is already installed, skipping it."
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else
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if [ -f dbcsr-${DBCSR_ver}.tar.gz ]; then
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echo "dbcsr-${DBCSR_ver}.tar.gz is found"
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else
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wget -q "https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_ver}.tar.gz" -O "dbcsr-${DBCSR_ver}.tar.gz"
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fi
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echo "Installing from scratch into ${pkg_install_dir}"
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[ -d dbcsr-${DBCSR_ver} ] && rm -rf dbcsr-${DBCSR_ver}
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tar xzf dbcsr-${DBCSR_ver}.tar.gz
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cd dbcsr-${DBCSR_ver}
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mkdir build
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cd build
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# build compilation option list
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COMPILATION_OPTIONS="-DCMAKE_INSTALL_PREFIX=${pkg_install_dir} -DUSE_OPENMP=ON -DBUILD_TESTING=NO -DWITH_EXAMPLES=NO"
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if [ "$MPI_MODE" == "no" ]; then
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COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_MPI=no"
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fi
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if [ "$ENABLE_CUDA" == "__TRUE__" ]; then
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COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=nvidia -DWITH_GPU=P100"
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fi
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if [ "$ENABLE_HIP" == "__TRUE__" ]; then
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COMPILATION_OPTIONS="${COMPILATION_OPTIONS} -DUSE_ACCEL=hip -DWITH_GPU=Mi250"
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fi
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cmake $COMPILATION_OPTIONS ..
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make -j $(get_nprocs) #> make.log 2>&1
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make install #> install.log 2>&1
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cd ..
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write_checksums "${install_lock_file}" "${SCRIPT_DIR}/$(basename ${SCRIPT_NAME})"
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DBCSR_CFLAGS="-I'${pkg_install_dir}/include'"
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DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
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wget -q "https://github.com/cp2k/dbcsr/releases/download/v${DBCSR_ver}/dbcsr-${DBCSR_ver}.tar.gz"
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echo "${DBCSR_sha256} dbcsr-${DBCSR_ver}.tar.gz" | sha256sum --check > /dev/null
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tar xzf dbcsr-${DBCSR_ver}.tar.gz
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cd dbcsr-${DBCSR_ver}
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mkdir build
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cd build
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if ! cmake -DCMAKE_INSTALL_PREFIX=/opt/dbcsr -DUSE_MPI=ON -DUSE_OPENMP=ON -DUSE_SMM=blas .. &> cmake.log; then
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cat cmake.log
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exit 1
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fi
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### ;;
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### __SYSTEM__)
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### echo "==================== Finding DBCSR from system paths ===================="
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### check_lib -ldbcsr "dbcsr"
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### add_include_from_paths DBCSR_CFLAGS "dbcsr.h" $INCLUDE_PATHS
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### add_lib_from_paths DBCSR_LDFLAGS "dbcsr.*" $LIB_PATHS
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### ;;
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### __DONTUSE__)
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### report_error ${LINENO} "It is not possible to compile cp2k without dbcsr"
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### ;;
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### *)
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echo "==================== Linking DBCSR to user paths ===================="
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#####pkg_install_dir="$with_dbcsr"
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check_dir "${pkg_install_dir}/lib"
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check_dir "${pkg_install_dir}/include"
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DBCSR_CFLAGS="-I'${pkg_install_dir}/include'"
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DBCSR_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,-rpath='${pkg_install_dir}/lib'"
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##;;
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##esac
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##if [ "$with_dbcsr" != "__DONTUSE__" ]; then
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DBCSR_LIBS="-ldbcsr"
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## if [ "$with_dbscr" != "__SYSTEM__" ]; then
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cat << EOF > "${BUILDDIR}/setup_dbcsr"
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prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
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prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
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prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
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prepend_path CPATH "$pkg_install_dir/include"
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prepend_path CMAKE_INSTALL_PREFIX "${pkg_install_dir}"
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EOF
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## cat "${BUILDDIR}/setup_dbcsr" >> $SETUPFILE
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## fi
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cat << EOF >> "${BUILDDIR}/setup_dbcsr"
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export DBCSR_CFLAGS="${DBCSR_CFLAGS}"
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export DBCSR_LDFLAGS="${DBCSR_LDFLAGS}"
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export DBCSR_LIBS="${DBCSR_LIBS}"
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export CP_DFLAGS="\${CP_DFLAGS} IF_CUDA(-D__DBCSR_ACC -D__DBCSR|IF_HIP(-D__DBCSR_ACC -D__DBCSR|-D__DBCSR))"
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export CP_CFLAGS="\${CP_CFLAGS} ${DBCSR_CFLAGS}"
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export CP_LDFLAGS="\${CP_LDFLAGS} ${DBCSR_LDFLAGS}"
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export CP_LIBS="${DBCSR_LIBS} \${CP_LIBS}"
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export DBCSR_ROOT="$pkg_install_dir"
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EOF
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cat "${BUILDDIR}/setup_dbcsr" >> $SETUPFILE
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if ! make -j &> make.log; then
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cat make.log
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exit 1
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fi
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#else
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# echo "DBCSR is a hard dependency for cp2k"
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# exit 1
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#fi
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if ! make install VERBOSE=1 &> install.log; then
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cat install.log
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exit 1
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fi
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load "${BUILDDIR}/setup_dbcsr"
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write_toolchain_env "${INSTALLDIR}"
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cd ..
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rm -rf build "dbcsr-${DBCSR_ver}" "dbcsr-${DBCSR_ver}.tar.gz"
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cd "${ROOTDIR}"
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report_timing "DBCSR"
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#EOF
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@ -1,59 +0,0 @@
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#!/bin/bash -e
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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ln -s /opt/cp2k/tools/build_utils/fypp /bin/fypp
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DBCSR_ver="2.6.0"
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if [ -f dbcsr-${DBCSR_ver}.tar.gz ]; then
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echo "dbcsr-${DBCSR_ver}.tar.gz is found"
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else
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wget -q "https://github.com/cp2k/dbcsr/archive/refs/tags/v${DBCSR_ver}.tar.gz" -O "dbcsr-${DBCSR_ver}.tar.gz"
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fi
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[ -d dbcsr-${DBCSR_ver} ] && rm -rf dbcsr-${DBCSR_ver}
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tar xzf dbcsr-${DBCSR_ver}.tar.gz > dbcsr-build.log 2>&1
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cd dbcsr-${DBCSR_ver}
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mkdir build
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cd build
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cmake -DCMAKE_INSTALL_PREFIX=/opt/cp2k -DUSE_MPI=ON -DUSE_OPENMP=ON -DUSE_SMM=blas .. > dbcsr-build.log 2>&1
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make > dbcsr-build.log 2>&1 && make install > dbcsr-build.log 2>&1
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cd ../..
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mkdir build
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cd build
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if ! cmake \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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-Werror=dev \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_COSMA=NO \
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-DCP2K_BLAS_VENDOR=OpenBLAS \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_LIBTORCH=OFF \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_MPI_F08=ON \
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-DCP2K_ENABLE_REGTESTS=ON \
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.. |& tee ./cmake.log; then
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echo -e "\nSummary: CMake failed."
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echo -e "Status: FAILED\n"
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fi
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if grep -A5 'CMake Warning' ./cmake.log; then
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echo -e "\nSummary: Found CMake warnings."
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echo -e "Status: FAILED\n"
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fi
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echo -e '\n\nCompiling cp2k...'
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if make -j; then
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echo -e "\nSummary: Compilation works fine."
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echo -e "Status: OK\n"
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else
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echo -e "\nSummary: Compilation failed."
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echo -e "Status: FAILED\n"
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fi
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#EOF
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77
tools/docker/scripts/test_regtest_cmake.sh
Executable file
77
tools/docker/scripts/test_regtest_cmake.sh
Executable file
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@ -0,0 +1,77 @@
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#!/bin/bash
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# author: Ole Schuett
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ulimit -c 0 # Disable core dumps as they can take a very long time to write.
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# Check available shared memory - needed for MPI inter-process communication.
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SHM_AVAIL=$(df --output=avail -m /dev/shm | tail -1)
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if ((SHM_AVAIL < 1024)); then
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echo "ERROR: Not enough shared memory. If you're running docker use --shm-size=1g."
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exit 1
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fi
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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# Run CMake.
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mkdir build
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cd build || exit 1
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if ! cmake \
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-DCMAKE_INSTALL_PREFIX=/opt/cp2k \
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-Werror=dev \
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-DCP2K_USE_VORI=ON \
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-DCP2K_USE_COSMA=NO \
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-DCP2K_BLAS_VENDOR=OpenBLAS \
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-DCP2K_USE_SPGLIB=ON \
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-DCP2K_USE_LIBINT2=ON \
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-DCP2K_USE_LIBXC=ON \
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-DCP2K_USE_LIBTORCH=OFF \
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-DCP2K_USE_MPI=ON \
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-DCP2K_USE_MPI_F08=ON \
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-DCP2K_ENABLE_REGTESTS=ON \
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.. &> ./cmake.log; then
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tail -n 100 cmake.log
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echo -e "\nSummary: CMake failed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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# Check for CMake warnings.
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if grep -A5 'CMake Warning' ./cmake.log; then
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echo -e "\nSummary: Found CMake warnings."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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# Compile CP2K.
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echo -n 'Compiling cp2k...'
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if make -j &> make.log; then
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echo "done."
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else
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echo -e "failed.\n\n"
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tail -n 100 make.log
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echo -e "\nSummary: Compilation failed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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# Fake installation of data files.
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cd ..
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mkdir -p ./share/cp2k
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ln -s ../../data ./share/cp2k/data
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# Improve code coverage on COSMA.
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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
|
||||
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