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#!/bin/bash -e
# author: Ole Schuett
# shellcheck disable=SC1091
source /opt/cp2k-toolchain/install/setup
# Compile and install CP2K.
./build_cp2k_cmake.sh "toolchain_all" "ssmp" || exit 0
cd build
ninja install &> install.log
echo -e "\n========== Installing Dependencies =========="
apt-get update -qq
apt-get install -qq --no-install-recommends git
rm -rf /var/lib/apt/lists/*
echo -e "\n========== Building Gromacs v2025.2 =========="
echo -n "Cloning Gromacs repository ... "
git clone --quiet --depth=1 --single-branch -b v2025.2 https://gitlab.com/gromacs/gromacs.git /opt/gromacs
echo "done"
cd /opt/gromacs/
GROMACS_REVISION=$(git rev-parse --short HEAD)
mkdir build
cd build
echo -n "Configuring Gromacs ... "
if cmake .. \
-DGMX_BUILD_OWN_FFTW=ON \
-DBUILD_SHARED_LIBS=OFF \
-DGMX_INSTALL_NBLIB_API=OFF \
-DGMXAPI=OFF \
-DGMX_CP2K=ON \
-DCP2K_DIR="/opt/cp2k/lib/" \
&> gromacs_cmake.out; then
echo "done"
else
echo -e "failed.\n\n"
tail -n 100 gromacs_cmake.out
mkdir -p /workspace/artifacts/
cp gromacs_cmake.out /workspace/artifacts/
echo -e "\nSummary: Configuring Gromacs failed."
echo -e "Status: FAILED\n"
exit 0
fi
echo -n "Compiling Gromacs... "
if make -j 32 all qmmm_applied_forces-test &> gromacs_make.out; then
echo -e "done.\n\n"
./bin/gmx --version
else
echo -e "failed.\n\n"
tail -n 100 gromacs_make.out
mkdir -p /workspace/artifacts/
cp gromacs_make.out /workspace/artifacts/
echo -e "\nSummary: Compiling Gromacs failed."
echo -e "Status: FAILED\n"
exit 0
fi
echo -e "\n========== Running Gromacs QM/MM unit test =========="
if ./bin/qmmm_applied_forces-test; then
echo -e "\nSummary: Gromacs commit ${GROMACS_REVISION} works fine."
echo -e "Status: OK\n"
else
echo -e "\nSummary: Something is wrong with Gromacs commit ${GROMACS_REVISION}."
echo -e "Status: FAILED\n"
fi
#EOF
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