mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-25 12:35:15 -04:00
68 lines
1.7 KiB
Bash
Executable file
68 lines
1.7 KiB
Bash
Executable file
#!/bin/bash -e
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# author: Ole Schuett
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cat > /usr/bin/cp2k_shell << EndOfMessage
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#!/bin/bash -e
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export OMP_NUM_THREADS=1
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source /opt/cp2k-toolchain/install/setup
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/opt/cp2k/build/bin/cp2k.ssmp --shell "\$@"
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EndOfMessage
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chmod +x /usr/bin/cp2k_shell
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# The cp2k main binary is used by ase/test/cp2k/cp2k_dcd.py.
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# https://gitlab.com/ase/ase/merge_requests/1109
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cat > /usr/bin/cp2k << EndOfMessage
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#!/bin/bash -e
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export OMP_NUM_THREADS=1
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source /opt/cp2k-toolchain/install/setup
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/opt/cp2k/build/bin/cp2k.ssmp "\$@"
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EndOfMessage
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chmod +x /usr/bin/cp2k
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mkdir -p ~/.config/ase
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cat > ~/.config/ase/config.ini << EndOfMessage
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[cp2k]
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cp2k_shell = /usr/bin/cp2k_shell
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cp2k_main = /usr/bin/cp2k
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EndOfMessage
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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-dev \
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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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build-essential
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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:$PATH"
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echo -e "\n========== Installing ASE =========="
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git clone --quiet --depth=1 --single-branch -b master https://gitlab.com/ase/ase.git /opt/ase
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cd /opt/ase/
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pip3 install ".[test]"
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echo -e "\n========== Running ASE Tests =========="
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ASE_REVISION=$(git rev-parse --short HEAD)
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echo -
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# Make test temp files available as artifacts.
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export PYTEST_DEBUG_TEMPROOT=/workspace/artifacts
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mkdir -p ${PYTEST_DEBUG_TEMPROOT}
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if ase test -j 0 -c cp2k calculator/cp2k; then
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echo -e "\nSummary: ASE commit ${ASE_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 ASE commit ${ASE_REVISION}."
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echo -e "Status: FAILED\n"
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fi
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#EOF
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