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:
-
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 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