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.
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.
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
One-shot CatGo DAG workflow construction. Use whenever the user asks to "create a workflow", "build a pipeline", "set up CO2RR/OER/HER/NEB/DOS/slow-growth", "make a workflow for X reaction", or any catalysis pipeline involving structure_input → calculation →…
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…
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",…
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…
Compute adsorption/reaction Gibbs free energies, free-energy diagrams, and electrochemical overpotentials (HER/ORR/OER/CO2RR/NRR) with VASP. The per-species pipeline is geo_opt → freq → Gibbs; CHE references; ΔG → η. Use whenever a study's target is a FREE…