This package provides tools to perform vibrational analysis of molecules. It is based on the output of QMCFC and PQ molecular dynamics codes developed at the University of Innsbruck.
To install the package, run the following command in the Julia REPL:
julia> ]
pkg> add VibrationalAnalysisIf you want to use the command line interface, you can install it by running the following command:
julia> using VibrationalAnalysis
julia> VibrationalAnalysis.comonicon_install()Make sure you have ~/.julia/bin in your PATH.
shell> vibrationalanalysis -hThe CLI accepts either restart files or standard single-structure XYZ files as the structure input.
The recommended programmatic entrypoint is read_structure(...), which dispatches to restart or XYZ parsing.
This package was developed as part of the MolarVerse organization. Significant contributions were made by:
- Josef M. Gallmetzer @galjos
- Jakob Gamper @97gamjak
- Thomas S. Hofer
If you use this package in your research, please cite it using the following DOI: 10.5281/zenodo.10829271