dft

# DFT Skill Submit and monitor density functional theory (DFT) calculations on the Artemis HPC cluster via the SLURM scheduler. Uses the [DREAMS](https://github.com/BattModels/material_agent) framework for structured DFT workflows ([paper](https://arxiv.org/pdf/2507.14267)). ## 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 ```bash python3 {baseDir}/scripts/dft_submit.py \ --structure path/to/structure.cif \ --calc-type relax \ --format json ``` ### `dft_status.py` — Poll job status ```bash python3 {baseDir}/scripts/dft_status.py \ --job-id 12345 \ --format json ``` ### `dft_retrieve.py` — Retrieve and parse completed results ```bash 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 ```json {"job_id": "12345", "calc_type": "relax", "structure": "LaH10", "status": "PENDING", "submit_time": "..."} ``` ### Status ```json {"job_id": "12345", "status": "RUNNING", "elapsed": "00:45:12", "node": "artemis-gpu-01"} ``` ### Retrieve ```json {"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