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Fix (stabilize) Gromacs test

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This commit is contained in:
Matthias Krack 2025-07-10 09:12:25 +02:00
parent d657d38fd2
commit 64419ea128
1 changed files with 6 additions and 6 deletions
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12
tools/docker/scripts/test_gromacs.sh
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@ -15,16 +15,16 @@ apt-get update -qq
apt-get install -qq --no-install-recommends git
rm -rf /var/lib/apt/lists/*
echo -e "\n========== Building Gromacs =========="
echo -n "Cloning Gromacs repository... "
git clone --quiet --depth=1 --single-branch -b main https://gitlab.com/gromacs/gromacs.git /opt/gromacs
echo "done."
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... "
echo -n "Configuring Gromacs ... "
if cmake .. \
-DGMX_BUILD_OWN_FFTW=ON \
-DBUILD_SHARED_LIBS=OFF \
@ -33,7 +33,7 @@ if cmake .. \
-DGMX_CP2K=ON \
-DCP2K_DIR="/opt/cp2k/lib/" \
&> gromacs_cmake.out; then
echo "done."
echo "done"
else
echo -e "failed.\n\n"
tail -n 100 gromacs_cmake.out