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#!/bin/bash -e
# author: Ole Schuett
# shellcheck disable=SC1091
source /opt/cp2k-toolchain/install/setup
# Compile CP2K.
./build_cp2k_cmake.sh "toolchain_all" "ssmp" || exit 0
# Fake installation of data files.
mkdir -p ./share/cp2k
ln -s ../../data ./share/cp2k/data
echo -e "\n========== Installing Dependencies =========="
apt-get update -qq
apt-get install -qq --no-install-recommends \
git \
python3 \
python3-venv \
python3-pip \
python3-wheel \
python3-setuptools
rm -rf /var/lib/apt/lists/*
# Create and activate a virtual environment for Python packages.
python3 -m venv /opt/venv
export PATH="/opt/venv/bin:$PATH"
echo -e "\n========== Installing Phonopy =========="
git clone --quiet --depth=1 --single-branch -b develop https://github.com/phonopy/phonopy.git /opt/phonopy
cd /opt/phonopy/
pip3 install ".[cp2k]"
# Workaround https://github.com/hgrecco/pint/issues/1974
pip3 install Pint==0.24.4
echo -e "\n========== Running Phonopy Test =========="
mkdir tmp
cd tmp
cp ../example/Si-CP2K/Si.inp .
set +e # disable error trapping for remainder of script
(
set -e # abort on error
# Following example/Si-CP2K/README.md
phonopy --cp2k -c Si.inp -d --dim="2 2 2"
OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.ssmp Si-supercell-001.inp &> cp2k.out
phonopy --cp2k -f Si-supercell-001-forces-1_0.xyz
)
EXIT_CODE=$?
PHONOPY_REVISION=$(git rev-parse --short HEAD)
if ((EXIT_CODE)); then
echo -e "\nSummary: Something is wrong with Phonopy commit ${PHONOPY_REVISION}."
echo -e "Status: FAILED\n"
else
echo -e "\nSummary: Phonopy commit ${PHONOPY_REVISION} works fine."
echo -e "Status: OK\n"
fi
#EOF
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