Vibrations2D is a Python code for vibrational 2D spectroscopy.
Vibrations2D is an independent code that for running needs only Python standard packages, extended with NumPy and SciPy.
After clone or download the 2d-ir-spectroscopy repository:
Use the pip package manager:
vibrations2d% pip install .
Or use the conda environment manager:
Installation of requirements:
vibrations2d% conda env create -f environment.yml
vibrations2d% conda activate Vib2DCondaENV
(Vib2DCondaENV)vibrations2d% conda develop src/
Within the conda environment the pip installation can of course also be performed.
Verify the installation with pytest (install pytest before):
vibrations2d/src/Vibrations2D/test% pytest -v
If all tests pass then the installation has been successful.
See script directory and the jupyterlab file How_to_2DIR_spectra.ipynb
for some examples of typical runs.
For further documentation see the corresponding papers and the docstrings in the code.
Vibrations can be run using Python's interpreter, or interactively with some of the interactive Python consoles.