Debyecalculator

New Features:
- **Support for Double Precision:**
- A new `dtype` parameter has been added to allow users to specify the precision used in calculations.
- Double precision (`torch.float64`) is now supported. This allows for higher accuracy in computations, especially beneficial for calculating small values.
- The default precision remains as single precision (`torch.float32`), but users can initialize a `DebyeCalculator` object with double precision by passing the `dtype` parameter:
python
calc = DebyeCalculator(dtype=torch.float64)


Bug Fixes & Stability Improvements:
- **Half Precision Instabilities:**
- The introduction of half precision (`torch.float16`) was tested but resulted in instabilities for small value calculations, so it is not supported in this release.

* Enhanced **Code Refactoring**: Introduced `compute` functions to streamline code organization, reduce redundancies, and improve readability.
* **New Functionality**: Users can now directly calculate structure functions and pair distribution functions from scattering data, simplifying workflows and enhancing computational efficiency.

**Full Changelog**: [GitHub Compare v1.0.13...v1.0.14](https://github.com/FrederikLizakJohansen/DebyeCalculator/compare/v1.0.13...v1.0.14)

Changelog

**Support for Pymatgen Structures**
DebyeCalculator now supports Pymatgen's `Structure` objects as input, enabling users to seamlessly work with structures from the Pymatgen library. This includes compatibility for the calculation of I(Q), S(Q), F(Q), and G(r). Users can now pass either ASE atoms objects or Pymatgen structures, improving flexibility in workflows.

**Improved Unit Test Coverage**
Unit tests have been expanded and enhanced, including better coverage of the partial summation logic for scattering functions and parameter validation for invalid inputs and new input types.

Changelog
- **Tweaks & Fixes:** We've fine-tuned performance with some subtle improvements and squashed a few pesky bugs to keep everything running smoothly!

Changelog

Revamped feature!
- **Interactive Mode Reintroduced:** The DebyeCalculator interactive interface for Jupyter Notebooks, powered by ipywidgets, is now fully functional again. However, please note that compatibility issues with third-party widgets on Google Colab remain, so this feature is not yet supported in that environment.
- **Updated Demo Notebook:** The demo notebook has been enhanced to include a new section showcasing the Interactive Mode.