api

API functions for vibrational analysis.

Summary

Functions:

vibrations

Run vibrational analysis from an input file.

Reference

vibrations(
input_file: str,
export_files: Sequence[str] | None = None,
) → None[source]

Run vibrational analysis from an input file.

Parameters:

  • input_file (str) – Vibrational analysis input file.

  • export_files (Sequence[str] | None, optional) – Additional outputs for the main vibrational table. .csv, .tsv and .xvg select those formats; other extensions use native PQAnalysis text.