AgentSkillsCN

mxl-postprocess

当用户需要从分子与电磁求解器中提取、导出并绘制 MaxwellLink 的输出结果时（例如 `additional_data_history`、腔体历史、光谱助手），应使用此技能。

SKILL.md
--- frontmatter
name: mxl-postprocess
description: This skill should be used when users need to extract, export, and plot MaxwellLink outputs from molecules and EM solvers (e.g., `additional_data_history`, cavity histories, spectra helpers).

Post-processing and export

Collect molecular diagnostics

  • •Read per-molecule diagnostics from molecule.additional_data_history (list of dicts).
  • •Convert to arrays by extracting keys (time_au, mux_au, Pe, energy_au, ...).

Collect solver histories (when enabled)

  • •For SingleModeSimulation(record_history=True), use sim.time_history, qc_history, pc_history, and molecule_response_history.
  • •For LaserDrivenSimulation(record_history=True), use sim.time_history, drive_history, and molecule_response_history.

Export

  • •Write CSV/NPZ from the collected arrays for reproducibility and downstream plotting.
  • •Keep the export code inside the project folder so it travels with inputs.

References

  • •Snippets: skills/mxl-postprocess/references/postprocessing.md
  • •Tools: src/maxwelllink/tools/ (pulse helpers and spectra utilities)