From 64419ea128ec7067ab8bdc8ef8ed9dcd1e9fe654 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Thu, 10 Jul 2025 09:12:25 +0200 Subject: [PATCH] Fix (stabilize) Gromacs test --- tools/docker/scripts/test_gromacs.sh | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tools/docker/scripts/test_gromacs.sh b/tools/docker/scripts/test_gromacs.sh index 49cd6bb6a6..8269dfb263 100755 --- a/tools/docker/scripts/test_gromacs.sh +++ b/tools/docker/scripts/test_gromacs.sh @@ -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