cp2k/tools/docker/scripts/install_gromacs.sh
2021-10-12 00:52:22 +02:00

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#!/bin/bash -e
# author: Ole Schuett
# clone gromacs reprository
git clone --quiet --depth=1 --single-branch -b master https://gitlab.com/gromacs/gromacs.git /opt/gromacs
# shellcheck disable=SC1091
source /opt/cp2k-toolchain/install/setup
# setup arch files
cd /workspace/cp2k/arch
ln -vs /opt/cp2k-toolchain/install/arch/local* .
# pre-build libcp2k
cd /workspace/cp2k
echo -n "Warming cache by trying to compile libcp2k... "
if make -j VERSION=pdbg libcp2k &> /dev/null; then
echo "done."
else
echo "failed."
fi
rm -rf lib exe
#EOF