debye3d 0.1.3

3D X-ray and electron scattering calculator using Debye equation

Debye3D

3D scattering calculator using the Debye equation for X-ray and electron scattering.

Description

debye3d is a Python package for computing 2D projections of 3D scattering patterns from atomic structures using the Debye scattering equation. It supports GPU (PyTorch) and CPU (Numba) acceleration for high-performance calculations.

Installation

Installation from PyPI

pip install debye3d

Installation with GPU acceleration

pip install debye3d[gpu]

Installation with all features

pip install debye3d[full]

Installation from source (development)

git clone https://github.com/nicoratel/Debye3D.git
cd Debye3D
pip install -e .

Dependencies

Required

• numpy >= 1.20.0
• scipy >= 1.7.0
• matplotlib >= 3.3.0
• ase >= 3.22.0
• pyyaml >= 5.4.0
• tqdm >= 4.60.0

Optional

• GPU: torch >= 1.9.0
• CPU acceleration: numba >= 0.54.0
• Detectors: pyFAI >= 0.20.0
• DebyeCalculator: debyecalculator >= 1.0.0

Usage

Refer to Jupyter notebooks for application examples

Key Features

• 🔬 3D scattering calculation using Debye equation
• ⚡ GPU support (PyTorch) and CPU acceleration (Numba)
• 🎯 Atomic form factors (Cromer-Mann and Lobato parametrizations)
• 🌐 Orientation averaging with adaptive Fibonacci grid
• 📊 Integration with pyFAI for detector simulations
• 💾 Utilities for saving and visualizing data

Package Structure

debye3d/
├── debye3d.py                          # Main Debye calculation functions
├── compute_f0.py                       # Atomic form factors
├── lobato_scattering.py                # Lobato parametrizations
├── adaptative_fibonacci.py             # Adaptive Fibonacci grid
├── generate_paracrystal_assembly.py    # Supercell generation
├── utilities.py                        # Utilities (I/O, visualization)
└── elements_info.yaml                  # Element database