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RELEASE_NOTES_2.2.1.md

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ATST-Tools 2.2.1 Release Notes

Version: 2.2.1 Date: 2026-08-03 Branch: pending merge (feat/agent-facing-progress) Tag: v2.2.1

Summary

版本号语义（本仓库约定）：minor（2.x.0）保留给阶段性/重大功能发布； patch（2.2.x）承担小功能加入与新增优化，以及 bug 修复。2.2.1 即按此 语义承载本批 Agent-facing 小功能（进度事件、可视化、结果扩展）。

ATST-Tools 2.2.1 extends the stable Python API with agent-facing observability and visualization capabilities: structured NDJSON progress events, energy-plot helpers, and opt-in result-envelope extensions. The release is additive: existing YAML workflows, command-line entry points, the stable root imports, and the atst-api-result-v1 handoff schema are retained.

Highlights

  • Adds structured NDJSON progress events to the Python API and the installed process runner. RunOptions(progress=True) emits one JSON line per event (workflow_start, then one image_step per NEB/AutoNEB band image) to a caller-supplied stream and forwards the same mapping to progress_callback, so Python consumers never parse stdout. The runner exposes the same event set through --progress.
  • Adds the atst_tools.utils.plot visualization module and the stable neb_energy_profile, sella_energy_curve, and ccqn_energy_curve API helpers. Trajectory energies are read from frozen calculator results and are never recomputed. matplotlib remains an optional [plot] extra and is never required to import atst_tools.api.
  • Adds opt-in profiles/plots result-envelope extensions to the API runner. RunOptions(profiles=True) adds a per-image (NEB/AutoNEB) or per-step (Sella/CCQN) energy and force summary; RunOptions(plots=True) renders the workflow energy plot PNG and records its relative path in the result document and artifact manifest. Both extensions only ever add optional fields, so documents produced without them stay byte-identical to the original atst-api-result-v1 schema.
  • Wraps profiles/plots rendering best-effort so a missing optional dependency or unreadable input omits the extension instead of failing a completed workflow.

Validation

  • Focused API, runner, plot, and package metadata tests in the atst-dev environment; the full unit suite covers the new progress, plot, and result extension contracts.
  • The release gate continues to run python scripts/verify_wheel_api.py --mpi-smoke, which performs a bounded two-rank API runner dry-run plus in-process optimizer- and engine-construction failure-synchronization regressions from a clean wheel installation.
  • git diff --check for source and documentation changes.

Compatibility

  • Package version: 2.2.1.
  • Python support remains >=3.10.
  • The nine stable atst_tools.api root imports and the existing YAML schemas retain their established behavior; 2.2.1 additions are purely optional.