data-router

name	data-router
description	Route data processing requests to the appropriate tool. Covers format conversion (dpdata, OpenBabel), structure packing (Packmol), and data manipulation.
compatibility	Tools are Python packages or standalone binaries. Check individual sub-skills for requirements.

Data Processing Router

Route data processing and format conversion requests to the correct sub-skill.

Routing Table

User intent	Route to
Convert DFT output (VASP/QE/CP2K) to DeePMD/other format	dpdata/SKILL.md
Convert molecular file formats (mol2, sdf, pdb, smiles)	openbabel/SKILL.md
Build liquid/mixture/solution simulation boxes	packmol/SKILL.md

Quick Decision Guide

• "Convert OUTCAR to DeePMD" / "make training data" → dpdata/SKILL.md
• "Convert SMILES to 3D" / "mol2 to pdb" / "add hydrogens" → openbabel/SKILL.md
• "Pack molecules in box" / "water box" / "mixture" → packmol/SKILL.md
• "Build slab" / "add adsorbate" → use CatGo's structure/SKILL.md instead