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Docker: Fix i-PI test

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Ole Schütt 2024-01-26 14:06:03 +01:00 • committed by Ole Schütt
parent a1add34e4d
commit 8dc197ea58
1 changed files with 7 additions and 2 deletions
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9
tools/docker/scripts/test_i-pi.sh
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@ -24,11 +24,16 @@ echo -e "\n========== Installing Dependencies =========="
apt-get update -qq
apt-get install -qq --no-install-recommends \
python3 \
python3-venv \
python3-pip \
python3-wheel \
python3-setuptools
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"
echo -e "\n========== Installing i-Pi =========="
git clone --quiet --depth=1 --single-branch -b master https://github.com/i-pi/i-pi.git /opt/i-pi
cd /opt/i-pi
@ -36,7 +41,7 @@ pip3 install --quiet .
echo -e "\n========== Running i-Pi Tests =========="
cd /opt/i-pi/examples/clients/cp2k/nvt-cl
cd /opt/i-pi/examples/clients/cp2k/nvt_cl
set +e # disable error trapping for remainder of script
TIMEOUT_SEC="300"
@ -56,7 +61,7 @@ ulimit -t ${TIMEOUT_SEC} # Limit cpu time.
# launch i-pi
sed -i "s/total_steps>1000/total_steps>10/" input.xml
# Limit walltime too, because waiting for a connection consumes no cpu time.
timeout ${TIMEOUT_SEC} /usr/local/bin/i-pi input.xml
timeout ${TIMEOUT_SEC} i-pi input.xml
IPI_EXIT_CODE=$?
wait # for cp2k to shutdown