{
  "name": "Quantum ESPRESSO sample",
  "summary": "pw.x -h; silicon SCF needs a UPF pseudo on vault",
  "containers": [
    "quantum-espresso/2026.09"
  ],
  "steps": [
    {
      "id": "s1",
      "kind": "slurm-cpu",
      "name": "pw",
      "script": "jobs/s1.sh",
      "after": [],
      "container": "quantum-espresso/2026.09",
      "use_slurm": false,
      "copies": [],
      "shape": {
        "cpus": 4,
        "mem": "8G",
        "nodes": 1
      }
    }
  ],
  "files": {
    "jobs/s1.sh": "#!/bin/bash\nset -euo pipefail\n# pw.x -h exits non-zero. Keep the help text and do not fail the flow on that.\napptainer exec /tmp/image.sif pw.x -h > pw-help.txt 2>&1 || true\nhead -20 pw-help.txt\necho 'Stage a Si UPF next to si.scf.in and rerun: apptainer exec /tmp/image.sif pw.x -in si.scf.in'\n",
    "si.scf.in": "&CONTROL\n calculation = 'scf'\n prefix = 'si'\n outdir = './out'\n pseudo_dir = './'\n/\n&SYSTEM\n ibrav = 2, celldm(1) = 10.2, nat = 2, ntyp = 1, ecutwfc = 12\n/\n&ELECTRONS\n/\nATOMIC_SPECIES\n Si  28.086  Si.pz-vbc.UPF\nATOMIC_POSITIONS alat\n Si 0.00 0.00 0.00\n Si 0.25 0.25 0.25\nK_POINTS automatic\n 2 2 2 0 0 0\n"
  },
  "spans": []
}