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VibrationalAnalysis.jl

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.

Installation

To install the package, run the following command in the Julia REPL:

julia> ]
pkg> add VibrationalAnalysis

Intallation of the CLI

If 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.

Usage

shell> vibrationalanalysis -h

Acknowledgements

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

Citation

If you use this package in your research, please cite it using the following DOI: 10.5281/zenodo.10829271