Python tools for localizing normal modes
Copyright (C) 2009-2023 by Christoph R. Jacob and others.
In scientific publications using the LocVib tools, please cite: Ch. R. Jacob, J. Chem. Phys 130 (2009), 084106 (https://doi.org/10.1063/1.3077690).
LocVib is an independent code that for running needs only Python standard packages, extended with NumPy, Matplotlib and Openbabel. More are in the documentation.
Just clone this repository, update $PYTHONPATH environment variable accordinly.
Or install it using pip and run pip install . in the folder where setup.py is located.
More details are in the documentation.
Verify the installation with running pytest:
/LocVib/tests/pytest - v test_VibTools.py
The detailed documentation can be found in the documentation folder:
/Locvib/doc/_build.
Opening the index.html file takes you to the home directory of the code documentation:
/Locvib/doc/_build/open index.html
See examples directory for some examples of typical runs.