Roadmap¶
| Stage | Status | Scope |
|---|---|---|
| v0.1 | Implemented | Deterministic CLI for ASE, xTB, ORCA SP, MACE, and JSON outputs |
| v0.2 | Implemented | Fixed xTB/MACE to ORCA workflows |
| v0.3 | Implemented | AGAPI direct agent, JSON planner, executor, verification, reports, stk build/edit/export and stk to xTB workflow |
| v0.4 | Implemented NWPESSe global minima search, LangGraph single mode and routed multi-agent mode, LangGraph repair/retry node integration in graph execution | |
| v0.5 | ongoing | Multiwfn post-processing tools, Expanded stk topology support and stk structure generation, torch-sim MLIP molecular dynamics |
| v0.6 | Planned | MongoDB job database, Streamlit UI |
Planned entries are not current CLI commands unless explicitly documented in
docs/cli_usage.md.