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dft

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

skills/dft/SKILL.md

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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](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