Job Results Skill

Read results from completed SLURM jobs. Checks job status via sacct, reads output files (stdout JSON), and can filter results by criteria (e.g., thermodynamic stability, convergence).

This skill bridges the gap between job submission and subsequent analysis steps. When a screening job completes, use this skill to retrieve results and identify candidates for the next pipeline stage.

Scripts

read_job_results.py — Retrieve and parse job output

Check status and read results:

python3 {baseDir}/scripts/read_job_results.py \
  --job-id 27018190 \
  --output-dir ./uma_screen_output \
  --format json

Filter thermodynamically stable candidates:

python3 {baseDir}/scripts/read_job_results.py \
  --output-dir ./uma_screen_output \
  --filter-stable \
  --format json

Read the latest results from a directory:

python3 {baseDir}/scripts/read_job_results.py \
  --output-dir ./uma_screen_output \
  --format json

Parameters

Parameter	Description
--job-id	SLURM job ID to check status for
--output-dir	Directory containing SLURM output files (slurm-*.out)
--results-file	Direct path to a JSON results file
--filter-stable	Only return candidates with formation_energy < 0 or e_above_hull < 0.1
--filter-converged	Only return converged calculations
--list-cifs	List relaxed CIF file paths for stable candidates
--format	summary | json

Output (JSON)

{
  "status": "COMPLETED",
  "job_id": "27018190",
  "results": { ... },
  "stable_candidates": [
    {
      "label": "YH10_from_LaH10",
      "formula": "YH10",
      "formation_energy_eV_per_atom": -0.18,
      "e_above_hull_eV": 0.0,
      "relaxed_cif": "/path/to/YH10_0GPa.cif"
    }
  ],
  "stable_cif_paths": ["/path/to/YH10_0GPa.cif", ...]
}