From 4d809f8023859e623c19e8b0bdc9b1ae601e4ef4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Mon, 18 May 2026 15:07:45 +0200 Subject: [PATCH] Docker: Migrate test to Phonopy v4 (#5235) --- tools/docker/scripts/test_phonopy.sh | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tools/docker/scripts/test_phonopy.sh b/tools/docker/scripts/test_phonopy.sh index 83ac68e710..0fcd032f76 100755 --- a/tools/docker/scripts/test_phonopy.sh +++ b/tools/docker/scripts/test_phonopy.sh @@ -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=$?