mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 13:45:19 -04:00
87 lines
2.2 KiB
Bash
Executable file
87 lines
2.2 KiB
Bash
Executable file
#!/bin/bash -e
|
|
|
|
# author: Ole Schuett
|
|
|
|
# Compile CP2K.
|
|
./build_cp2k_cmake.sh "ubuntu" "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 \
|
|
sudo \
|
|
git \
|
|
ssh
|
|
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 ${LANG}
|
|
|
|
# link mpi executables into path
|
|
MPI_INSTALL_DIR=$(dirname "$(command -v mpiexec)")
|
|
for i in "${MPI_INSTALL_DIR}"/*; do ln -sf "$i" /usr/bin/; done
|
|
|
|
# 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
|
|
|
|
# setup code
|
|
cat > /usr/bin/cp2k << EndOfMessage
|
|
#!/bin/bash -e
|
|
export OMP_NUM_THREADS=2
|
|
/opt/cp2k/exe/local/cp2k.ssmp "\$@"
|
|
EndOfMessage
|
|
chmod +x /usr/bin/cp2k
|
|
|
|
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
|
|
$AS_UBUNTU_USER /opt/venv/bin/py.test
|
|
)
|
|
|
|
EXIT_CODE=$?
|
|
|
|
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
|