mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 13:15:21 -04:00
101 lines
2.9 KiB
Bash
Executable file
101 lines
2.9 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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cd build
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ninja install &> install.log
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echo -e "\n========== Testing CP2K CMake package config =========="
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mkdir -p /tmp/cp2k_config_smoke
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cat > /tmp/cp2k_config_smoke/CMakeLists.txt << 'EOF'
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cmake_minimum_required(VERSION 3.22)
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project(cp2k_config_smoke LANGUAGES C Fortran)
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find_package(cp2k CONFIG REQUIRED)
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if(NOT TARGET cp2k::cp2k)
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message(FATAL_ERROR "cp2k::cp2k target missing after find_package(cp2k)")
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endif()
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get_target_property(CP2K_IMPORTED_LOCATION cp2k::cp2k IMPORTED_LOCATION_NOCONFIG)
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if(NOT CP2K_IMPORTED_LOCATION)
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get_target_property(CP2K_IMPORTED_LOCATION cp2k::cp2k IMPORTED_LOCATION_RELEASE)
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endif()
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if(NOT EXISTS "${CP2K_IMPORTED_LOCATION}")
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message(FATAL_ERROR "cp2k::cp2k imported location does not exist: ${CP2K_IMPORTED_LOCATION}")
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endif()
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EOF
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if cmake -S /tmp/cp2k_config_smoke -B /tmp/cp2k_config_smoke/build \
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-DCMAKE_PREFIX_PATH="/opt/cp2k" &> cp2k_config_cmake.out; then
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echo "CP2K CMake package config works."
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else
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echo -e "failed.\n\n"
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tail -n 100 cp2k_config_cmake.out
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mkdir -p /workspace/artifacts/
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cp cp2k_config_cmake.out /workspace/artifacts/
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echo -e "\nSummary: Testing CP2K CMake package config 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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echo -e "\n========== Installing Dependencies =========="
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apt-get update -qq
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apt-get install -qq --no-install-recommends git
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rm -rf /var/lib/apt/lists/*
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echo -e "\n========== Building Gromacs v2025.2 =========="
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echo -n "Cloning Gromacs repository ... "
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git clone --quiet --depth=1 --single-branch -b v2025.2 https://gitlab.com/gromacs/gromacs.git /opt/gromacs
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echo "done"
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cd /opt/gromacs/
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GROMACS_REVISION=$(git rev-parse --short HEAD)
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mkdir build
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cd build
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echo -n "Configuring Gromacs ... "
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if cmake .. \
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-DGMX_BUILD_OWN_FFTW=ON \
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-DBUILD_SHARED_LIBS=OFF \
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-DGMX_INSTALL_NBLIB_API=OFF \
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-DGMXAPI=OFF \
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-DGMX_CP2K=ON \
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-DCP2K_DIR="/opt/cp2k/lib/" \
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&> gromacs_cmake.out; 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 gromacs_cmake.out
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mkdir -p /workspace/artifacts/
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cp gromacs_cmake.out /workspace/artifacts/
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echo -e "\nSummary: Configuring Gromacs 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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echo -n "Compiling Gromacs... "
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if make -j 32 all qmmm_applied_forces-test &> gromacs_make.out; then
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echo -e "done.\n\n"
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./bin/gmx --version
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else
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echo -e "failed.\n\n"
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tail -n 100 gromacs_make.out
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mkdir -p /workspace/artifacts/
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cp gromacs_make.out /workspace/artifacts/
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echo -e "\nSummary: Compiling Gromacs 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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echo -e "\n========== Running Gromacs QM/MM unit test =========="
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if ./bin/qmmm_applied_forces-test; then
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echo -e "\nSummary: Gromacs commit ${GROMACS_REVISION} works fine."
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echo -e "Status: OK\n"
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else
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echo -e "\nSummary: Something is wrong with Gromacs commit ${GROMACS_REVISION}."
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echo -e "Status: FAILED\n"
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fi
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#EOF
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