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:
-
EFFICIENT
Ramannoodle provides
PolarizabilityModel's to reduce the required number of first-principles polarizability calculations. -
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.
-
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)
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...
- 0.4.0 | ML polarizability models
- 0.5.0 | Advanced spectra analyses
- 1.0.0 | Official release