dft

name	dft
description	Submit, monitor, and retrieve DFT calculations on Artemis/SLURM via DREAMS framework
metadata	null

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