SOF-7710: cli example of quasiparticle bandstructure calculation using berkeleygw #19
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pranabdas
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pranabdas
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Aug 19, 2025
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| export OMP_NUM_THREADS=1 | ||
| export CMD_PREFIX_QE="mpirun --allow-run-as-root -np 4 apptainer run /root/qe-7.4-gcc-openmpi-openblas.sif" | ||
| export CMD_PREFIX_BGW="mpirun --allow-run-as-root -np 4 apptainer run /root/berkeleygw-4.0-gnu-almalinux9.sif" |
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If the jobs are submitted via a job manager (e.g., pbs), we need to implement a wait for the current job to complete before running the next step. See
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