data-router
Route data processing requests to the appropriate tool. Covers format conversion (dpdata, OpenBabel), structure packing (Packmol), and data manipulation.
SKILL.mdserver/catgo/workflow/skills/data/SKILL.md
GitHubData 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.mdinstead