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Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density).
Codex または Claude でインストール この Prompt をコピーして Codex、Claude、または他のアシスタントに貼り付けると、Skill ページを確認してインストールできます。
SOC 職業分類に基づく
Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.
Run and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after context compaction / new session. Use when driving or resuming a campaign's job-watch loop. Pairs with catgo-campaign.
Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign", "md 模式跑", "high-throughput screening", or wants an agent-in-the-loop study with stages/funnel/analysis/report. Requires `catgo` on PATH.
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.
Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when creating/editing any campaign markdown (plan/README/INDEX/STATUS/LESSONS) so the file tree stays navigable and resumable. Pairs with catgo-campaign.
| name | electronic-analysis |
| description | Use when the user asks to analyze DOS, band structure, COHP bonding, d-band center, or MD trajectory properties (RDF, RMSD, RMSF, hydrogen bonds, clustering, dimensionality reduction, dihedral angles, planar density). |
| Tool | Purpose |
|---|---|
catgo_dos_total | Total DOS |
catgo_dos_compute | Projected DOS (PDOS) for atom groups |
catgo_dos_dband | D-band center, width, filling (catalysis) |
catgo_dos_from_dir | Load DOS from remote HPC directory |
session_id from file upload or catgo_dos_from_dir{"groups": [{"atoms": [0,1,2], "channels": "d", "label": "Surface Pt d"}]}catgo_dos_compute with session_id and groupsChannel syntax: "d", "s,p", "dxy,dz2"
catgo_dos_dband(session_id, atoms=[surface_indices]) — Returns d-band center, width, filling.
occupied_only_center=True (default) for occupied d-band center| Tool | Purpose |
|---|---|
catgo_bands_data | Band energies, k-path, band gap |
catgo_bands_projections | Projected (fat) bands with orbital weights |
Report: direct/indirect gap, gap value, high-symmetry labels.
catgo_cohp_data — Crystal Orbital Hamilton Population from LOBSTER output.
bond_indices: 1-based bond numbersAll MD tools accept trajectory_b64 (base64-encoded file) and format (pdb, xyz, extxyz, lammpstrj).
| Tool | Purpose | Key Parameters |
|---|---|---|
catgo_md_rdf | Radial distribution g(r) | pairs, r_range, n_bins |
catgo_md_rmsd | RMSD over time (stability) | ref_frame, atom_indices |
catgo_md_rmsf | Per-atom fluctuation | atom_indices |
catgo_md_dihedrals | Dihedral angle evolution | atom_quartets |
| Tool | Purpose |
|---|---|
catgo_md_hbonds | Detect H-bonds per frame |
catgo_md_hbond_lifetime | H-bond lifetime autocorrelation |
Methods: baker_hubbard or wernet_nilsson. Default: D-A 3.5 A, D-H-A angle 150 deg.
| Tool | Purpose |
|---|---|
catgo_md_clustering | Cluster frames by structural similarity (kmeans/dbscan) |
catgo_md_dimreduce | PCA/t-SNE/UMAP embedding |
catgo_md_planar_density | 2D density map (diffusion analysis) |
catgo_dos_from_dir(remote_path="...") → 2. catgo_dos_total →catgo_dos_dband(atoms=[surface]) → 4. catgo_dos_compute(groups=[...])catgo_md_rdf(pairs=[["O","H"],["O","O"]]) → 2. catgo_md_hbonds →catgo_md_hbond_lifetime → 4. catgo_md_planar_density(plane="xy")