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)