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#!/bin/bash -e
# author: Ole Schuett
# Compile CP2K.
./build_cp2k_cmake.sh "toolchain_all" "ssmp" || exit 0
echo -e "\n========== Installing Dependencies =========="
apt-get update -qq
export DEBIAN_FRONTEND=noninteractive
export DEBCONF_NONINTERACTIVE_SEEN=true
apt-get install -qq --no-install-recommends \
python3-setuptools \
python3-wheel \
python3-pip \
python3-venv \
python3-dev \
python3-reentry \
postgresql \
libpq-dev \
rabbitmq-server \
locales \
plocate \
sudo \
git \
ssh \
mpich
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"
# Some buggy Python packages open utf8 files in text mode.
# As a workaround we set locale.getpreferredencoding() to utf8.
export LANG="en_US.UTF-8" LANGUAGE="en_US:en" LC_ALL="en_US.UTF-8"
locale-gen ${LANG}
# Pick a compiler (needed to build some Python packages)
export CC=gcc
echo -e "\n========== Installing AiiDA-CP2K plugin =========="
git clone --quiet https://github.com/aiidateam/aiida-cp2k.git /opt/aiida-cp2k/
cd /opt/aiida-cp2k/
pip3 install './[dev]'
echo -e "\n========== Configuring AiiDA =========="
AS_UBUNTU_USER="sudo -u ubuntu -H"
#update reentry cache
$AS_UBUNTU_USER reentry scan
# start RabbitMQ
service rabbitmq-server start
# start and configure PostgreSQL
service postgresql start
# create aiida profile
$AS_UBUNTU_USER /opt/venv/bin/verdi presto
# fake the presents of conda
ln -s /bin/true /usr/bin/conda
# fake the presents of aiida-pseudo
ln -s /bin/true /usr/bin/aiida-pseudo
# setup code
mkdir -p /opt/conda/envs/cp2k/bin/
cat > /opt/conda/envs/cp2k/bin/cp2k.psmp << EndOfMessage
#!/bin/bash -e
export OMP_NUM_THREADS=2
source /opt/cp2k-toolchain/install/setup
/opt/cp2k/build/bin/cp2k.ssmp "\$@"
EndOfMessage
chmod +x /opt/conda/envs/cp2k/bin/cp2k.psmp
echo -e "\n========== Running AiiDA-CP2K Tests =========="
set +e # disable error trapping for remainder of script
(
set -e # abort on error
ulimit -t 1800 # abort after 30 minutes
$AS_UBUNTU_USER /opt/venv/bin/py.test -k "not example_sirius"
)
EXIT_CODE=$?
AIIDA_COMMIT=$(git rev-parse --short HEAD)
if ((EXIT_CODE)); then
echo -e "\nSummary: Something is wrong with aiida-cp2k commit ${AIIDA_COMMIT}."
echo -e "Status: FAILED\n"
else
echo -e "\nSummary: aiida-cp2k commit ${AIIDA_COMMIT} works fine."
echo -e "Status: OK\n"
fi
#EOF
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