mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 13:45:19 -04:00
69 lines
1.4 KiB
Bash
Executable file
69 lines
1.4 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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# shellcheck disable=SC1091
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source /opt/cp2k-toolchain/install/setup
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echo -e "\n========== Compiling CP2K =========="
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cd /workspace/cp2k
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echo -n "Compiling cp2k... "
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if make -j VERSION=pdbg &> make.out; then
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echo "done."
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else
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echo -e "failed.\n\n"
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tail -n 100 make.out
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echo -e "\nSummary: Compilation failed."
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echo -e "Status: FAILED\n"
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exit 0
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fi
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echo -e "\n========== Installing AiiDA-CP2K plugin =========="
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cd /opt/aiida-cp2k/
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git pull
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pip3 install './[test]'
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echo -e "\n========== Configuring AiiDA =========="
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AS_UBUNTU_USER="sudo -u ubuntu -H"
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#update reentry cache
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$AS_UBUNTU_USER reentry scan
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# start RabbitMQ
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service rabbitmq-server start
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# start and configure PostgreSQL
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service postgresql start
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# setup code
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cat > /usr/bin/cp2k << EndOfMessage
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#!/bin/bash -e
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source /opt/cp2k-toolchain/install/setup
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/workspace/cp2k/exe/local/cp2k.pdbg "\$@"
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EndOfMessage
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chmod +x /usr/bin/cp2k
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echo -e "\n========== Running AiiDA-CP2K Tests =========="
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cd /opt/aiida-cp2k/
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set +e # disable error trapping for remainder of script
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(
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set -e # abort on error
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ulimit -t 1800 # abort after 30 minutes
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$AS_UBUNTU_USER py.test
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)
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EXIT_CODE=$?
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echo ""
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AIIDA_COMMIT=$(git rev-parse --short HEAD)
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if ((EXIT_CODE)); then
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echo "Summary: Something is wrong with aiida-cp2k commit ${AIIDA_COMMIT}."
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echo "Status: FAILED"
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else
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echo "Summary: aiida-cp2k commit ${AIIDA_COMMIT} works fine."
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echo "Status: OK"
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fi
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#EOF
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