Added demo files for QuantumESPRESSO #39
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ocaisa
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Jul 25, 2024
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| export OMP_NUM_THREADS=1 | ||
| export OMPI_MCA_osc=^ucx | ||
| export OMPI_MCA_btl=^openib,ofi | ||
| export OMPI_MCA_pml=^ucx | ||
| export OMPI_MCA_mtl=^ofi |
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We need a better solution for this in EESSI (although it is really an OpenMPI bug). Approach is fine here to dance around it.
ocaisa
approved these changes
Jul 25, 2024
ocaisa
approved these changes
Jul 25, 2024
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Added a small demo for
QuantumESPRESSOfor calculating the band structure of silicon2 step calculation + post-processing (should take a few seconds in total)