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https://github.com/cp2k/cp2k.git
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74 lines
1.9 KiB
Bash
Executable file
74 lines
1.9 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 /opt/cp2k
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echo -n "Compiling libcp2k... "
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if make -j VERSION=sdbg libcp2k &> cp2k_make.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 cp2k_make.out
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mkdir -p /workspace/artifacts/
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cp cp2k_make.out /workspace/artifacts/
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echo -e "\nSummary: Compiling libcp2k 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========== Building Gromacs =========="
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echo -n "Cloning Gromacs repository... "
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git clone --quiet --depth=1 --single-branch -b main 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/local/sdbg/" \
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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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