ramannoodle 0.2.1

Calculate Raman spectra from first-principles calculations.

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About

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)

Installation

ramannoodle can be installed via pip:

$ pip install ramannoodle

Documentation

https://ramannoodle.readthedocs.io/

Contributing

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

Citing

coming soon...

Future releases

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