mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 05:05:16 -04:00
117 lines
3.1 KiB
Bash
Executable file
117 lines
3.1 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========== Installing Dependencies =========="
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apt-get update -qq
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apt-get install -qq --no-install-recommends \
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git \
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python3 \
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python3-venv \
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python3-pip \
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python3-wheel \
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python3-setuptools
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rm -rf /var/lib/apt/lists/*
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# Create and activate a virtual environment for Python packages.
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python3 -m venv /opt/venv
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export PATH="/opt/venv/bin:$PATH"
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echo -e "\n========== Installing i-Pi =========="
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git clone --quiet --depth=1 --single-branch -b main https://github.com/i-pi/i-pi.git /opt/i-pi
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cd /opt/i-pi
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pip3 install --quiet .
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pip3 install --quiet scipy # missing from i-pi requirements
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echo -e "\n========== Running i-Pi Tests =========="
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cd /opt/i-pi/examples/clients/cp2k/nvt_cl
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set +e # disable error trapping for remainder of script
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TIMEOUT_SEC="300"
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ulimit -t ${TIMEOUT_SEC} # Limit cpu time.
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# launch cp2k
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(
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mkdir -p run_1
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cd run_1
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echo 42 > cp2k_exit_code
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sleep 10 # give i-pi some time to startup
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OMP_NUM_THREADS=2 timeout ${TIMEOUT_SEC} /opt/cp2k/build/bin/cp2k.ssmp ../in.cp2k
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echo $? > cp2k_exit_code
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) &
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# launch i-pi
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sed -i "s/total_steps>1000/total_steps>10/" input.xml
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# Limit walltime too, because waiting for a connection consumes no cpu time.
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timeout ${TIMEOUT_SEC} i-pi input.xml
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IPI_EXIT_CODE=$?
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wait # for cp2k to shutdown
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CP2K_EXIT_CODE=$(cat ./run_1/cp2k_exit_code)
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echo ""
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echo "CP2K exit code: ${CP2K_EXIT_CODE}"
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echo "i-Pi exit code: ${IPI_EXIT_CODE}"
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IPI_REVISION=$(git rev-parse --short HEAD)
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if ((IPI_EXIT_CODE)) || ((CP2K_EXIT_CODE)); then
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echo -e "\nSomething is wrong with i-Pi commit ${IPI_REVISION}."
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IPI_TEST_SUCCESS=false
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else
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echo -e "\ni-Pi commit ${IPI_REVISION} works fine."
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IPI_TEST_SUCCESS=true
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fi
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echo -e "\n========== Running i-Pi Protocol Tests =========="
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cd /opt
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export CP2K_DATA_DIR="/opt/cp2k/data"
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TIMEOUT_SEC="300"
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ulimit -t ${TIMEOUT_SEC} # Limit cpu time.
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export OMP_NUM_THREADS=2
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# launch cp2k in client mode
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(
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mkdir -p run_client
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cd run_client
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echo 42 > cp2k_client_exit_code
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sleep 10 # give server some time to startup
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timeout ${TIMEOUT_SEC} /opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_client.inp
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echo $? > cp2k_client_exit_code
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) &
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# launch cp2k in server mode
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mkdir -p run_server
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cd run_server
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timeout ${TIMEOUT_SEC} /opt/cp2k/build/bin/cp2k.ssmp /opt/cp2k/tests/i-PI/ipi_server.inp
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SERVER_EXIT_CODE=$?
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wait # for cp2k client to shutdown
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cd /opt
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CLIENT_EXIT_CODE=$(cat ./run_client/cp2k_client_exit_code)
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echo ""
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echo "Client CP2K exit code: ${CLIENT_EXIT_CODE}"
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echo "Server CP2K exit code: ${SERVER_EXIT_CODE}"
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if ((SERVER_EXIT_CODE)) || ((CLIENT_EXIT_CODE)); then
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echo -e "\nSomething is wrong with i-Pi functionality."
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COMM_TEST_SUCCESS=false
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else
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echo -e "\ni-Pi communication works fine."
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COMM_TEST_SUCCESS=true
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fi
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if [ "$IPI_TEST_SUCCESS" = true ] && [ "$COMM_TEST_SUCCESS" = true ]; then
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echo -e "\nSummary: i-Pi commit ${IPI_REVISION} works fine."
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echo -e "Status: OK\n"
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else
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echo -e "\nSummary: Something is wrong with i-Pi commit ${IPI_REVISION}."
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echo -e "Status: FAILED\n"
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fi
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#EOF
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