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https://github.com/cp2k/cp2k.git
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56 lines
1.5 KiB
Bash
Executable file
56 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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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:$PATH"
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echo -e "\n========== Installing Phonopy =========="
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git clone --quiet --depth=1 --single-branch -b main https://github.com/phonopy/phonopy.git /opt/phonopy
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cd /opt/phonopy/
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pip3 install ".[cp2k]"
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# Workaround https://github.com/hgrecco/pint/issues/1974
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# See also https://github.com/cp2k/cp2k-input-tools/issues/110
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pip3 install Pint==0.24.4
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echo -e "\n========== Running Phonopy Test =========="
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mkdir tmp
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cd tmp
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cp ../example/Si-CP2K/Si.inp .
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set +e # disable error trapping for remainder of script
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(
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set -e # abort on error
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# Following example/Si-CP2K/README.md
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phonopy-init --cp2k -c Si.inp -d --dim="2 2 2"
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OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.ssmp Si-supercell-001.inp &> cp2k.out
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phonopy-init --cp2k -f Si-supercell-001-forces-1_0.xyz
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)
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EXIT_CODE=$?
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PHONOPY_REVISION=$(git rev-parse --short HEAD)
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if ((EXIT_CODE)); then
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echo -e "\nSummary: Something is wrong with Phonopy commit ${PHONOPY_REVISION}."
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echo -e "Status: FAILED\n"
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else
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echo -e "\nSummary: Phonopy commit ${PHONOPY_REVISION} works fine."
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echo -e "Status: OK\n"
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fi
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#EOF
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