code-execution

name	code-execution
description	Agentic computation — iteratively write code, run commands, read results, and reason about next steps
metadata	null

Code Execution Skill

An interactive computation environment where the agent can iteratively write files, run shell commands, read output, and decide what to do next — like a researcher working at a terminal.

This is NOT a single-script skill. It provides an agentic loop with three actions:

Available Actions

write_file

Write content to a file (Python scripts, SLURM submission scripts, etc.)

{"action": "write_file", "path": "relax.py", "content": "import ..."}

run_command

Execute a shell command and observe the output.

{"action": "run_command", "command": "python3 relax.py"}

{"action": "run_command", "command": "sbatch submit.sh"}

{"action": "run_command", "command": "squeue -u $USER"}

{"action": "run_command", "command": "cat results.json"}

done

Signal that the computation is complete and return results.

{"action": "done", "result": {"status": "completed", "findings": [...]}}

Typical Workflow

1. Write a Python script that generates structures
2. Run it
3. Write a SLURM submission script for GPU work
4. Submit with sbatch
5. Check status with squeue or sacct
6. Read results with cat
7. Analyze and report

Guidelines

• Refer to other skills' SKILL.md for API documentation (UMA, HPC, materials)
• Print progress to stderr, final results to stdout as JSON
• For GPU work: write a self-contained Python script, wrap it in a SLURM script, submit with sbatch
• Check job status before reading results
• Each action gets one response — plan each step carefully