Vibrations

Vibrations is a Python code for vibrational calculations with user-defined vibrational modes. For an overview of the capabilities of the code, see the following articles

ChemPhysChem 15 (2014) 3365,

J. Chem. Phys. 144 (2016) 164111,

J. Phys. Chem. Lett. 7 (2016) 3084.

You can find the documentation for Vibrations on the website:

Vibrations Documentation

Download link:

Vibrations on Github

Requirements

Vibrations is an independent code that requires only Python standard packages, extended with NumPy, SciPy and Open Babel (for LocVib/PyADF). However, for typical usage, when normal modes from previous calculations are read in, and/or the potential energy surfaces are calculated with QM programs, additional packages are needed:

• Already included as a git subtree in src/LocVib: LocVib package for reading normal modes and localizing them.

• To install manually: PyADF suite as an interface to QM codes for calculating potential energy and property surfaces.

Installation

Just clone this repository and update the $PYTHONPATH environment variable accordingly.

Or install it using pip install in the folder containing the pyproject.toml file.

There are different predefined setup variants depending on your use case and prefered Open Babel package:

If you want to use the openbabel package, install with

pip install ".[openbabel]"

If you want to use the openbabel-wheel package, install with

pip install ".[openbabel-wheel]"

If you want to run the tests and/or build the documentation, it is recommended to do a full installation

pip install ".[full-openbabel]"

or

pip install ".[full-openbabel-wheel]"

You can build the Fortran libraries automatically with

pip install ".[fints]"

For more details, see :ref:Installation <Installation>.

Verify the installation by running the tests:

    src/Vibrations/tests % python tests.py
    src/Vibrations/unittests % pytest -v .

Other installation options can be found in the further :ref:documentation <Install in a Conda Environment (Recommended)>.

Building the Documentation

You can find the documentation, as mentioned above, on the homepage (https://vibrations.readthedocs.io/en/latest/), or generate the HTML documentation yourself with Sphinx.

Build documentation via Sphinx and extension packages (only works in installations that include documentation dependencies):

doc % sphinx-build . build

Open the index.html file to view the documentation homepage:

doc/build % open index.html

Usage

See the examples/ directory for some examples of typical runs.

Vibrations can be run using Python's interpreter, or interactively with some of the interactive Python consoles.

Any suggestions and improvements are welcome.