ramannoodle 0.1.1a0

Helps calculate Raman spectra from first-principles calculations.

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About

ramannoodle is a Python API that helps you calculate Raman spectra from first-principles calculations.

[!NOTE] ramannoodle is currently in alpha.

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 according to the philosophy that the user should understand exactly what is being calculated, without hidden corrections or assumptions.

ramannoodle interfaces with...

• VASP (currently under development)
• 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!

Citing

coming soon...

Roadmap

Current release: v0.1.1-alpha

Future releases:

v.0.1.2-alpha

• Utilities to help set up calculations for InterpolationPolarizabilityModel, including displaced structure writing functionality.
• Additional tests, ideally achieving >95 % coverage
• Add read/write support for other VASP files, namely POSCAR and vasprun.xml
• Minor bugfixes and documentation updates

v.0.2.0-alpha

• Add support for molecular dynamics
• Add IO support for Phonopy