dft

Apps & Automation

Submit, monitor, and retrieve DFT calculations on Artemis/SLURM via DREAMS framework

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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