vasp-batch-execution

What problem does it solve?

This skill prevents corruption of input calculation trees and loss of failure evidence when dispatching many prepared VASP jobs, ensuring runs are staged, collected, and triaged safely.

Core Features & Use Cases

• Layout Validation: Detects valid calc folders by presence of INCAR and POTCAR, distinguishes single-folder and recursive batch modes, and rejects nested or overlapping calc roots.
• Safe Submission & Collection: Stages work under a fresh output tree, injects a bootstrap dispatcher, dispatches via the scheduler, and collects results into a final output snapshot rather than mutating inputs.
• Minimal Failure Triage: Prioritizes reading _BATCH_STATE.json and focused scheduler/stdout/stderr evidence, enabling rerun of only failed subsets into a fresh output root.
• Use Case: Submit a directory of DFT calculations for a high-throughput campaign while preserving clear failure evidence for selective reruns.

Quick Start

Submit prepared VASP jobs from input_dir into a separate output_dir using vasp_execute_batch and collect results while preserving _BATCH_STATE.json for focused failure triage.