mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 21:55:16 -04:00
73 lines
1.8 KiB
Bash
Executable file
73 lines
1.8 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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cd /opt/cp2k
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echo -n "Compiling cp2k... "
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if make -j VERSION=sdbg &> 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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cat > /usr/bin/cp2k_shell << EndOfMessage
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#!/bin/bash -e
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source /opt/cp2k-toolchain/install/setup
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export OMP_NUM_THREADS=1
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/opt/cp2k/exe/local/cp2k_shell.sdbg "\$@"
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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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source /opt/cp2k-toolchain/install/setup
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export OMP_NUM_THREADS=1
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/opt/cp2k/exe/local/cp2k.sdbg "\$@"
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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/ase.conf << EndOfMessage
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[executables]
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cp2k = /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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python3 \
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python3-dev \
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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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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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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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