From Ali: The latest version of ShengBTE is now available on all clusters. Note that it supports only python/3.8 To load the module, use: module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 shengbte/1.5.0 Example: [kerrache@cedar1: ~]$ module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 shengbte/1.5.0 [kerrache@cedar1: ~]$ module list Output: Currently Loaded Modules: 1) CCconfig 4) gcccore/.9.3.0 (H) 7) ucx/1.8.0 10) flexiblas/3.0.4 13) ipykernel/2023a 2) gentoo/2020 (S) 5) imkl/2020.1.217 (math) 8) libfabric/1.10.1 11) libffi/3.3 14) scipy-stack/2023a (math) 3) StdEnv/2020 (S) 6) intel/2020.1.217 (t) 9) openmpi/4.0.3 (m) 12) python/3.8.10 (t) 15) shengbte/1.5.0 (phys) ==== A big thank you to my colleague Charles Coulombe who fixed the installation of the thirdorder python package. _________________________________________________________________ Command to run first job sow: /cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/shengbte/1.5.0/bin/thirdorder_espresso.py thn.in sow 3 3 3 -3 thn_sc.in _________________________________________________________________ Command to run second job reap: find . -name 'DISP.thn_sc.in.*.out' | sort -n |/cvmfs/soft.computecanada.ca/easybuild/software/2020/avx2/MPI/intel2020/openmpi4/shengbte/1.5.0/bin/thirdorder_espresso.py thn.in reap 3 3 3 -3