DFT Skill

Submit and monitor density functional theory (DFT) calculations on the Artemis HPC cluster via the SLURM scheduler. Uses the DREAMS framework for structured DFT workflows (paper).

Status: IN DEVELOPMENT

Prerequisites

• Access to Artemis HPC cluster (SLURM scheduler)
• Quantum Espresso installed on the cluster
• DREAMS framework configured (see references/dreams_integration.md)
• SSH key or credentials for job submission from a login node

Scripts

dft_submit.py — Submit a relaxation/SCF job

python3 {baseDir}/scripts/dft_submit.py \
  --structure path/to/structure.cif \
  --calc-type relax \
  --format json

dft_status.py — Poll job status

python3 {baseDir}/scripts/dft_status.py \
  --job-id 12345 \
  --format json

dft_retrieve.py — Retrieve and parse completed results

python3 {baseDir}/scripts/dft_retrieve.py \
  --job-id 12345 \
  --format json

Parameters

Parameter	Script	Description
--structure	submit	Path to CIF or POSCAR file
--calc-type	submit	relax | scf | vc-relax | bands
--job-id	status, retrieve	SLURM job ID
--mp-id	submit	Materials Project ID (fetches structure automatically)
--format	all	summary | json
--dry-run	submit	Print SLURM script without submitting
--queue	submit	SLURM partition: venkvis-cpu (default), venkvis-largemem, venkvis-a100, venkvis-h100, debug

Output (JSON)

Submit

{"job_id": "12345", "calc_type": "relax", "structure": "LaH10", "status": "PENDING", "submit_time": "..."}

Status

{"job_id": "12345", "status": "RUNNING", "elapsed": "00:45:12", "node": "artemis-gpu-01"}

Retrieve

{"job_id": "12345", "status": "COMPLETED", "total_energy_eV": -142.38, "forces_converged": true, "relaxed_structure_cif": "...", "band_gap_eV": 0.0}

Scheduler: SLURM (sbatch), NOT PBS

Safety

• Never submit jobs from inside a compute node
• Never auto-generate input files without user confirmation
• Always validate structure file exists before submission