Metadata-Version: 2.3
Name: rheedium
Version: 2026.4.10
Summary: Differentiable RHEED simulations and Reconstruction in JAX
Keywords: RHEED,MBE,PLD,JAX,Electron Diffraction,Automated Synthesis,Differentiable Programming
Author: Debangshu Mukherjee
Author-email: Debangshu Mukherjee <mukherjeed@ornl.gov>
License: MIT License
         
         Copyright (c) 2025 Debangshu Mukherjee, Oak Ridge National Laboratory
         
         Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
         
         The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
         
         THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Typing :: Typed
Requires-Dist: jaxtyping>=0.3.0
Requires-Dist: beartype
Requires-Dist: numpy>=2.2.1
Requires-Dist: scipy>=1.14.1
Requires-Dist: matplotlib>=3.10.0
Requires-Dist: jax>=0.9.2 ; sys_platform == 'win64'
Requires-Dist: jax>=0.9.2 ; sys_platform == 'darwin'
Requires-Dist: jax>=0.9.2 ; sys_platform == 'linux'
Requires-Dist: ase>=3.26.0
Requires-Dist: pymatgen>=2025.10.7
Requires-Dist: h5py>=3.15.1
Requires-Dist: tifffile>=2026.3.3
Requires-Dist: marimo>=0.22.4
Requires-Dist: rheedium[docs,test,dev,notebooks,interop,cuda] ; extra == 'all'
Requires-Dist: jax[cuda12]>=0.9.2 ; platform_machine == 'x86_64' and sys_platform == 'linux' and extra == 'cuda'
Requires-Dist: nvidia-cudnn-cu12>=9.5.0 ; platform_machine == 'x86_64' and sys_platform == 'linux' and extra == 'cuda'
Requires-Dist: rheedium[docs,test,notebooks,interop] ; extra == 'dev'
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Requires-Dist: pygount>=3.1.0 ; extra == 'dev'
Requires-Dist: pre-commit>=4.5.1 ; extra == 'dev'
Requires-Dist: rheedium[dev,cuda] ; extra == 'dev-cuda'
Requires-Dist: sphinx>=7.0.0 ; extra == 'docs'
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Maintainer: Debangshu Mukherjee
Maintainer-email: Debangshu Mukherjee <mukherjeed@ornl.gov>
Requires-Python: >3.11, <3.14
Project-URL: Documentation, https://rheedium.readthedocs.io/
Project-URL: Homepage, https://github.com/debangshu-mukherjee/rheedium/
Provides-Extra: all
Provides-Extra: cuda
Provides-Extra: dev
Provides-Extra: dev-cuda
Provides-Extra: docs
Provides-Extra: interop
Provides-Extra: notebooks
Provides-Extra: test
Description-Content-Type: text/markdown

# Rheedium [(Documentation)](https://rheedium.readthedocs.io/en/latest/)

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## Overview

Rheedium is a JAX based computational framework for simulating RHEED patterns with automatic differentiation capabilities and GPU acceleration.

To install **rheedium**

```bash
pip install rheedium
```

or clone it as:

```bash
git clone git@github.com:debangshu-mukherjee/rheedium.git
```

### Guides

- [Guides Overview](https://rheedium.readthedocs.io/en/latest/guides/index.html) - Complete guide index
- [Ewald-CTR Tutorial](https://rheedium.readthedocs.io/en/latest/guides/ewald-ctr-tutorial.html) - Complete walkthrough from Ewald sphere to CTR rods
- [Kinematic Scattering](https://rheedium.readthedocs.io/en/latest/guides/kinematic-scattering.html) - Diffraction theory, structure factors, and intensity calculations
- [Ewald Sphere](https://rheedium.readthedocs.io/en/latest/guides/ewald-sphere.html) - Geometric diffraction conditions in reciprocal space
- [Form Factors](https://rheedium.readthedocs.io/en/latest/guides/form-factors.html) - Atomic scattering amplitudes and thermal (Debye-Waller) effects
- [Surface Rods](https://rheedium.readthedocs.io/en/latest/guides/surface-rods.html) - Crystal truncation rods, roughness, and finite domain effects
- [Layer Control](https://rheedium.readthedocs.io/en/latest/guides/layer-control.html) - Controlling which atomic layers contribute to patterns
- [Arbitrary Directions](https://rheedium.readthedocs.io/en/latest/guides/arbitrary-directions.html) - Simulating RHEED from any azimuth or surface orientation
- [Data Wrangling](https://rheedium.readthedocs.io/en/latest/guides/data-wrangling.html) - Parsing XYZ, CIF, and POSCAR files
- [Unit Cell](https://rheedium.readthedocs.io/en/latest/guides/unit-cell.html) - Lattice vectors, reciprocal space, and surface slabs
- [PyTree Architecture](https://rheedium.readthedocs.io/en/latest/guides/pytree-architecture.html) - JAX data structures for GPU acceleration

### Tutorials

See the [tutorials](https://rheedium.readthedocs.io/en/latest/tutorials/index.html) for hands-on examples.

### API Reference

See the [full API documentation](https://rheedium.readthedocs.io/en/latest/api/index.html) on Read the Docs.

## License

This project is licensed under the MIT License - see the [LICENSE](https://github.com/debangshu-mukherjee/rheedium/blob/main/LICENSE) file for details.

## Citation

If you use Rheedium in your research, please cite:

```bibtex
@software{rheedium_software,
  title={Rheedium: High-Performance RHEED Pattern Simulation},
  author={Mukherjee, Debangshu},
  year={2025},
  url={https://github.com/debangshu-mukherjee/rheedium},
  version={2025.10.05},
  doi={10.5281/zenodo.14757400},
}
```