lamm-mit 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