mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-27 05:35:28 -04:00
59 lines
1.5 KiB
Bash
Executable file
59 lines
1.5 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 /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 CP2K =========="
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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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mpiexec -np 2 /workspace/cp2k/exe/local/cp2k_shell.pdbg "\$@"
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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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mpiexec -np 2 /workspace/cp2k/exe/local/cp2k.pdbg "\$@"
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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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echo -e "[executables]\ncp2k = /usr/bin/cp2k_shell\n" > ~/.config/ase/ase.conf
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echo -e "\n========== Installing ASE =========="
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cd /opt/ase/
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git pull
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pip3 install ".[test]"
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echo -e "\n========== Running ASE Tests =========="
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cd /opt/ase/
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ASE_REVISION=$(git rev-parse --short HEAD)
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if ase test -j 0 -c cp2k calculator/cp2k; then
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echo "Summary: ASE commit ${ASE_REVISION} works fine."
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echo "Status: OK"
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else
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echo "Summary: Something is wrong with ASE commit ${ASE_REVISION}."
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echo "Status: FAILED"
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fi
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#EOF
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