#!/bin/bash -e # author: Ole Schuett # shellcheck disable=SC1091 source /opt/cp2k-toolchain/install/setup echo -e "\n========== Compiling CP2K ==========" cd /workspace/cp2k echo -n "Compiling cp2k... " if make -j VERSION=pdbg &> make.out; then echo "done." else echo -e "failed.\n\n" tail -n 100 make.out echo -e "\nSummary: Compilation failed." echo -e "Status: FAILED\n" exit 0 fi echo -e "\n========== Installing AiiDA-CP2K plugin ==========" cd /opt/aiida-cp2k/ git pull pip3 install './[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 # 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========== Running AiiDA-CP2K Tests ==========" cd /opt/aiida-cp2k/ set +e # disable error trapping for remainder of script ( set -e # abort on error ulimit -t 1800 # abort after 30 minutes $AS_UBUNTU_USER py.test ) EXIT_CODE=$? echo "" AIIDA_COMMIT=$(git rev-parse --short HEAD) if ((EXIT_CODE)); then echo "Summary: Something is wrong with aiida-cp2k commit ${AIIDA_COMMIT}." echo "Status: FAILED" else echo "Summary: aiida-cp2k commit ${AIIDA_COMMIT} works fine." echo "Status: OK" fi #EOF