ramannoodle 0.3.0

Calculate Raman spectra from first-principles calculations.

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About

Ramannoodle is a Python API for efficiently calculating Raman spectra from first principles calculations. Ramannoodle supports molecular-dynamics- and phonon-based Raman calculations and includes interfaces with VASP.

Ramannoodle is designed from the ground up to be:

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 includes 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

• 0.4.0 | ML polarizability models
• 0.5.0 | Advanced spectra analyses
• 1.0.0 | Official release