HPC benchmarks workflow
This repository contain the HPC workflow to generate benchmarks for Quantum-ESPRESSO with AiiDA.
Installation
Under aiida/workflows/user
$git clone https://github.com/nvarini/hpc_workflow.git
How to submit a benchmark(s)
In the directory submit there are few files that show how benchmarks can be submitted -hpc.json contain the parameter needed to generate the benchmarks -pw.json allows to define qe namelists parameters -rescale_structures.py allows to rescale the structure -script.sh shows how to submit on a given machine(s) -submit_benchmarks.py contain the logic that read the desider AiiDA group and generate the benchmarks