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Submit, monitor, and retrieve DFT calculations on Artemis/SLURM via DREAMS framework
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| name | dft |
| description | Submit, monitor, and retrieve DFT calculations on Artemis/SLURM via DREAMS framework |
| metadata | null |
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).
references/dreams_integration.md)dft_submit.py — Submit a relaxation/SCF jobpython3 {baseDir}/scripts/dft_submit.py \
--structure path/to/structure.cif \
--calc-type relax \
--format json
dft_status.py — Poll job statuspython3 {baseDir}/scripts/dft_status.py \
--job-id 12345 \
--format json
dft_retrieve.py — Retrieve and parse completed resultspython3 {baseDir}/scripts/dft_retrieve.py \
--job-id 12345 \
--format json
| 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 |
{"job_id": "12345", "calc_type": "relax", "structure": "LaH10", "status": "PENDING", "submit_time": "..."}
{"job_id": "12345", "status": "RUNNING", "elapsed": "00:45:12", "node": "artemis-gpu-01"}
{"job_id": "12345", "status": "COMPLETED", "total_energy_eV": -142.38, "forces_converged": true, "relaxed_structure_cif": "...", "band_gap_eV": 0.0}