ramannoodle is a Python API for calculating Raman spectra from first-principles calculations. Ramannoodle is built from the ground up with the goals of being:

1. EFFICIENT

   Ramannoodle provides PolarizabilityModel's to reduce the required number of first-principles polarizability calculations.

2. FLEXIBLE

   Ramannoodle provides a simple, object-oriented API that makes calculations a breeze while offering plenty of flexibility to carry out advanced analyses and add new functionality.

3. TRANSPARENT

   Ramannoodle is designed to give the user a good understanding of what is being calculated at varying levels of abstraction.

Ramannoodle interfaces with...

• VASP
• phonopy (planned)

ramannoodle can be installed via pip:

$ pip install ramannoodle

https://ramannoodle.readthedocs.io/

Contributions in the form of bug reports, feature suggestions, and pull requests are always welcome! Those contributing code should check out the dev guide.

coming soon...

0.3.0

• Support for molecular dynamics
• IO support for Phonopy

1.0.0

• Official release and fixed public API

1.1.0

• ML polarizability models