workflow-engine-mapper

HeshamFS

Aktualisiert Yesterday

Designaiapiautomation

Über

Diese Fähigkeit unterstützt Entwickler von Computermaterialien dabei, ihre Aufgaben auf geeignete Workflow-Engines wie atomate2, jobflow oder AiiDA abzubilden. Sie leitet Entscheidungen bei der Strukturierung reproduzierbarer Kampagnen, DAGs, Neustartstrategien und Provenienzaufzeichnungen. Nutzen Sie sie beim Wechsel von Ad-hoc-Skripten zu verwalteten Workflows oder beim Entwerfen neuer computergestützter Kampagnen.

Schnellinstallation

Claude Code

Dokumentation

Workflow Engine Mapper

Goal

Choose the smallest workflow structure that preserves reproducibility, restartability, and provenance for a materials simulation task.

Requirements

Python 3.10+
No external dependencies
Works on Linux, macOS, and Windows

Inputs to Gather

Input	Description	Example
Task	Workflow purpose	`VASP relax-static-DOS for 200 structures`
Code	Main simulation engine	`vasp`, `qe`, `lammps`, `ase`
Runs	Approximate number of calculations	`200`
Provenance	Whether audit trail matters	`true`
Restart	Whether jobs may resume after failure	`true`
HPC	Whether remote scheduler is required	`true`

Decision Guidance

Use one-off scripts for fewer than 5 local exploratory runs.
Use jobflow/atomate2 when the workflow is Python-native and Materials Project style input sets are useful.
Use AiiDA when provenance, database-backed records, and remote execution are central.
Use pyiron when interactive atomistic workflows, notebooks, and job management are the primary user surface.

Script Outputs

scripts/workflow_engine_mapper.py emits:

recommended_engine
dag_pattern
provenance_requirements
restart_strategy
storage_layout
migration_triggers

Workflow

python3 skills/simulation-workflow/workflow-engine-mapper/scripts/workflow_engine_mapper.py \
  --task "relax static dos for 200 oxides" \
  --code vasp \
  --runs 200 \
  --needs-provenance \
  --needs-restart \
  --hpc \
  --json

Use the output to scaffold the workflow before writing engine-specific code.

Error Handling

If the task has too few details, choose the conservative pattern and ask for engine, run count, and restart needs before implementation.

Limitations

The skill does not replace the official APIs of atomate2, jobflow, AiiDA, or pyiron; it selects and explains the workflow shape.

Security

The script accepts only scalar CLI inputs and booleans.
It does not connect to remote services or submit jobs.
The skill uses Bash only to run the bundled script.

References

See references/workflow_engines.md for engine selection heuristics.

Version History

1.0.0: Initial workflow engine mapping skill.

GitHub Repository

HeshamFS/materials-simulation-skills

Pfad: skills/simulation-workflow/workflow-engine-mapper

agent-skillsagentscli-toolscomputational-sciencellmmaterials-science