Metadata-Version: 2.1
Name: ramannoodle
Version: 0.2.1
Summary: Calculate Raman spectra from first-principles calculations.
Author-email: Willis O'Leary <wolearyc@gmail.com>
License: MIT
Project-URL: Documentation, https://ramannoodle.readthedocs.io/en/latest/
Project-URL: Repository, https://github.com/wolearyc/ramannoodle
Project-URL: Issues, https://github.com/wolearyc/ramannoodle/issues
Keywords: raman,spectrum,vasp,dft,phonons,molecular,dynamics,polarizability
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
Requires-Dist: numpy>=2.0.1
Requires-Dist: scipy>=1.14.0
Requires-Dist: spglib>=2.5.0

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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/](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](https://ramannoodle.readthedocs.io/en/latest/dev%20guide.html).

## 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
