workflow-engine-mapper

HeshamFS

更新日 Yesterday

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デザインaiapiautomation

について

このスキルは、計算材料開発者が自身のタスクをatomate2、jobflow、AiiDAなどの適切なワークフローエンジンにマッピングすることを支援します。再現可能なキャンペーンの構築、DAG（有向非巡回グラフ）の設計、再起動戦略、およびプロベナンス記録に関する意思決定を導きます。アドホックなスクリプトから管理されたワークフローへの移行時、または新しい計算キャンペーンを設計する際にご活用ください。

クイックインストール

Claude Code

推奨

メイン

npx skills add HeshamFS/materials-simulation-skills -a claude-code

プラグインコマンド代替

/plugin add https://github.com/HeshamFS/materials-simulation-skills

Git クローン代替

git clone https://github.com/HeshamFS/materials-simulation-skills.git ~/.claude/skills/workflow-engine-mapper

このコマンドをClaude Codeにコピー＆ペーストしてスキルをインストールします

ドキュメント

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 リポジトリ

HeshamFS/materials-simulation-skills

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

agent-skillsagentscli-toolscomputational-sciencellmmaterials-science