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Docker: Migrate test to Phonopy v4 (#5235)

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Ole Schütt 2026-05-18 15:07:45 +02:00 • committed by GitHub
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1 changed files with 3 additions and 2 deletions
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5
tools/docker/scripts/test_phonopy.sh
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@ -26,6 +26,7 @@ cd /opt/phonopy/
pip3 install ".[cp2k]"
# Workaround https://github.com/hgrecco/pint/issues/1974
# See also https://github.com/cp2k/cp2k-input-tools/issues/110
pip3 install Pint==0.24.4
echo -e "\n========== Running Phonopy Test =========="
@ -37,9 +38,9 @@ set +e # disable error trapping for remainder of script
(
set -e # abort on error
# Following example/Si-CP2K/README.md
phonopy --cp2k -c Si.inp -d --dim="2 2 2"
phonopy-init --cp2k -c Si.inp -d --dim="2 2 2"
OMP_NUM_THREADS=2 /opt/cp2k/build/bin/cp2k.ssmp Si-supercell-001.inp &> cp2k.out
phonopy --cp2k -f Si-supercell-001-forces-1_0.xyz
phonopy-init --cp2k -f Si-supercell-001-forces-1_0.xyz
)
EXIT_CODE=$?