Roadmap

Package metadata still reports version 0.1.0; capability stages are not release tags.

Stage	Status	Scope
Deterministic tools	Implemented	ASE, conversion, xTB, ORCA/OPI, optional MACE/stk/NWPESSe
Fixed workflows	Implemented	xTB/MACE to ORCA and construction workflows
Structured planning	Implemented	Saved plans, allowlisted execution, verification and reports
Iterative agent	Implemented	Domain Markdown skills, observation-driven actions, bounded recovery, terminal results
Independent multi-agent	Implemented, initial scope	Opt-in decomposition, isolated loops, summaries, reaction sums and supplied-conformer comparisons
Multiwfn	Implemented, initial scope	Local 3.8 Mulliken/Hirshfeld charges, Mayer orders, GBW conversion; no MCP
Agent hardening	Next	Completion criteria, failure resolution, resume, evaluations
Additional scientific capabilities	Planned	More validated Multiwfn operations, safe stk presets, MLIP molecular dynamics

See the repository TODO.md for the next stage. Planned features are not CLI commands.