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=$?