Map computational materials tasks onto workflow engines such as atomate2, jobflow, AiiDA, pyiron, or a simple one-off script. Use when deciding how to structure a reproducible campaign, DAG, restart strategy, provenance record, storage layout, or migration path from ad hoc scripts to managed workflows.
Install
npx skills add HeshamFS/materials-simulation-skills --skill workflow-engine-mappernpx skills add HeshamFS/materials-simulation-skills --skill workflow-engine-mapper -a claude-code -gnpx skills add HeshamFS/materials-simulation-skills --skill workflow-engine-mapper -a codex -ggemini skills install https://github.com/HeshamFS/materials-simulation-skills.git --path skills/simulation-workflow/workflow-engine-mappergh skill install HeshamFS/materials-simulation-skills workflow-engine-mappergit clone --depth 1 https://github.com/HeshamFS/materials-simulation-skills /tmp/HeshamFS__materials-simulation-skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/HeshamFS__materials-simulation-skills/skills/simulation-workflow/workflow-engine-mapper ~/.claude/skills/workflow-engine-mapper # Claude Code
cp -R /tmp/HeshamFS__materials-simulation-skills/skills/simulation-workflow/workflow-engine-mapper ~/.agents/skills/workflow-engine-mapper # Codex, Cursor, Gemini CLI, Copilot, OpenCode