Docker: Fix AiiDA test

tools/docker/scripts/install_aiida.sh

@@ -18,8 +18,12 @@ apt-get install -qq --no-install-recommends \
     ssh
 rm -rf /var/lib/apt/lists/*
 
-# install python packages
-pip install --quiet flake8 aiida ase==3.17.0
+# install dependencies of aiida-cp2k
+cd /opt/
+git clone --quiet https://github.com/aiidateam/aiida-cp2k.git
+pip install --quiet ./aiida-cp2k/[pre-commit,test]
+pip uninstall --yes --quiet aiida-cp2k
+
 
 # create ubuntu user with sudo powers
 adduser --disabled-password --gecos "" ubuntu
@@ -28,6 +32,9 @@ echo "ubuntu ALL=(ALL) NOPASSWD: ALL" >>  /etc/sudoers
 # shellcheck disable=SC1091
 source /opt/cp2k-toolchain/install/setup
 
+# link mpi executables into path
+for i in $(dirname "$(which mpirun)")/* ; do ln -sf "$i" /usr/bin/; done
+
 # setup arch files
 cd /workspace/cp2k/arch
 ln -vs /opt/cp2k-toolchain/install/arch/local* .

tools/docker/scripts/test_aiida.sh

@@ -17,32 +17,82 @@ else
    exit
 fi
 
-echo -e "\n========== Installing CP2K =========="
+echo -e "\n========== Installing AiiDA-CP2K plugin =========="
+cd /opt/aiida-cp2k/
+git pull
+pip install ./[pre-commit,test]
+
+echo -e "\n========== Configuring AiiDA =========="
+AS_UBUNTU_USER="sudo -u ubuntu -H"
+
+#update reentry cache
+$AS_UBUNTU_USER reentry scan
+
+# start RabbitMQ
+service rabbitmq-server start
+
+# start and configure PostgreSQL
+service postgresql start
+sudo -u postgres psql -d template1 -c "CREATE USER aiida WITH PASSWORD 'aiida_db_passwd';"
+sudo -u postgres psql -d template1 -c "CREATE DATABASE aiidadb OWNER aiida;"
+sudo -u postgres psql -d template1 -c "GRANT ALL PRIVILEGES ON DATABASE aiidadb to aiida;"
+
+# setup aiida user
+$AS_UBUNTU_USER verdi setup                       \
+      --non-interactive                           \
+      --email aiida@localhost                     \
+      --first-name Some                           \
+      --last-name Body                            \
+      --institution XYZ                           \
+      --db-backend django                         \
+      --db-username aiida                         \
+      --db-password aiida_db_passwd               \
+      --db-name aiidadb                           \
+      --db-host localhost                         \
+      --db-port 5432                              \
+      --repository /home/ubuntu/aiida_repository  \
+      --profile default
+
+# start aiida daemon
+$AS_UBUNTU_USER verdi profile setdefault default
+$AS_UBUNTU_USER verdi daemon start
+
+# setup local computer
+$AS_UBUNTU_USER mkdir -p /home/ubuntu/aiida_run
+
+$AS_UBUNTU_USER verdi computer setup    \
+      --non-interactive                 \
+      --label localhost                 \
+      --hostname localhost              \
+      --transport local                 \
+      --scheduler direct                \
+      --work-dir /home/ubuntu/aiida_run
+
+$AS_UBUNTU_USER verdi computer configure local localhost --non-interactive --safe-interval 0.0
+$AS_UBUNTU_USER verdi computer test localhost
+
+# setup code
 cat > /usr/bin/cp2k << EndOfMessage
 #!/bin/bash -e
 source /opt/cp2k-toolchain/install/setup
 /workspace/cp2k/exe/local/cp2k.pdbg "\$@"
 EndOfMessage
 chmod +x /usr/bin/cp2k
 
-echo -e "\n========== Installing AiiDA-CP2K plugin =========="
-cd /opt/
-git clone --quiet https://github.com/cp2k/aiida-cp2k.git
-pip install --quiet ./aiida-cp2k/[pre-commit,test]
-
-echo -e "\n========== Configuring AiiDA =========="
-for i in $(dirname "$(which mpirun)")/* ; do ln -sf "$i" /usr/bin/; done
-SUDO="sudo -u ubuntu -H"
-cd /opt/aiida-cp2k/test/
-$SUDO ./configure_aiida.sh
+$AS_UBUNTU_USER verdi code setup        \
+      --non-interactive                 \
+      --label cp2k                      \
+      --computer localhost              \
+      --remote-abs-path /usr/bin/cp2k   \
+      --input-plugin cp2k
 
 echo -e "\n========== Running AiiDA-CP2K Tests =========="
-cd  /opt/aiida-cp2k/test/
+cd  /opt/aiida-cp2k/
 
 set +e # disable error trapping for remainder of script
 (
 set -e # abort on error
-$SUDO ./run_tests.sh
+$AS_UBUNTU_USER ./run_tests.sh
 )
 
 EXIT_CODE=$?