Merge pull request #25 from FABLE-3DXRD/powder_simulation

Major refactor, performance upgrades, feature implementatons etc. This reflects a major version bump for xrd_simulator.

Author: AxelHenningsson

.github/workflows/python-package-run-tests-linux-py313.yml

@@ -0,0 +1,49 @@
+name: ubuntu-linux conda-build
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build-linux:
+    runs-on: ubuntu-latest
+    strategy:
+      max-parallel: 5
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Setup Miniconda (conda)
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: xrd-sim-env
+          python-version: "3.13"
+          channels: conda-forge
+          channel-priority: strict
+          auto-activate-base: false
+          auto-update-conda: true
+          use-mamba: false
+          cache: true
+
+      - name: Show conda info
+        shell: bash -l {0}
+        run: |
+          conda info
+          conda list
+          python --version
+
+      - name: Install dependencies
+        shell: bash -l {0}
+        run: |
+          conda env list
+          conda install -y -n xrd-sim-env -c conda-forge netcdf4 pip
+          python -m pip install --upgrade pip
+          pip install -e .
+
+      - name: Test with pytest
+        shell: bash -l {0}
+        run: |
+          conda install -y -n xrd-sim-env -c conda-forge pytest
+          pytest -v

.github/workflows/python-package-run-tests-linux-py38.yml

@@ -0,0 +1,49 @@
+name: macos conda-build
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+    branches: [ main ]
+
+jobs:
+  build-mac:
+    runs-on: macos-latest
+    strategy:
+      max-parallel: 5
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Setup Miniconda (conda)
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          activate-environment: xrd-sim-env
+          python-version: "3.13"
+          channels: conda-forge
+          channel-priority: strict
+          auto-activate-base: false
+          auto-update-conda: true
+          use-mamba: false
+          cache: true
+
+      - name: Show conda info
+        shell: bash -l {0}
+        run: |
+          conda info
+          conda list
+          python --version
+
+      - name: Install dependencies
+        shell: bash -l {0}
+        run: |
+          conda env list
+          conda install -y -n xrd-sim-env -c conda-forge pip
+          python -m pip install --upgrade pip
+          pip install -e .
+
+      - name: Test with pytest
+        shell: bash -l {0}
+        run: |
+          conda install -y -n xrd-sim-env -c conda-forge pytest
+          pytest -v

.github/workflows/python-package-run-tests-macos-py313.yml

@@ -146,6 +146,10 @@ dmypy.json
 # Pyre type checker
 .pyre/
 
+# Test reports (generated outputs)
+tests/test_reports/*
+!tests/test_reports/.gitkeep
+
 # extra saved files
 extras/voroni_sample/
 extras/bench/*
@@ -154,3 +158,10 @@ cspell.json
 tmp_profile_dump
 pypi_release/
 extras/
+scripts/
+
+# Example artifacts (h5, pc, xdmf files generated by examples)
+docs/source/examples/test_artifacts/
+
+# Test reports (images and outputs from tests)
+tests/test_reports/

.gitignore

@@ -0,0 +1,90 @@
+# Powder Diffraction Simulation with PyTorch Acceleration
+
+## Summary
+
+This PR introduces a major overhaul of `xrd_simulator` to support **powder diffraction simulation** with **GPU-accelerated rendering** via PyTorch. The refactor enables realistic simulation of polycrystalline samples across all grain size regimes—from nanocrystals to large single crystals—with physically accurate peak broadening models.
+
+## Key Features
+
+### 🚀 PyTorch Backend
+- Complete migration from NumPy to PyTorch for all core computations
+- Automatic CPU/GPU device selection via new `xrd_simulator.cuda` module
+- Memory-efficient batch processing for millions of grains
+
+### 🔬 Multi-Scale Rendering Methods
+New rendering system with three physically-motivated methods:
+
+| Method | Grain Size | Description |
+|--------|------------|-------------|
+| `nano` | < 0.1³ µm³ | Airy disk patterns with Scherrer broadening for nanocrystals |
+| `micro` | 0.1³ - pixel³ µm³ | Fast Gaussian profiles for powder patterns |
+| `macro` | > pixel³ µm³ | 3D volume projection showing crystal morphology |
+| `auto` | All sizes | Automatic method selection based on grain volume |
+
+### 📊 Physical Corrections
+- **Lorentz factor**: Proper intensity corrections for diffraction geometry
+- **Polarization factor**: X-ray polarization effects
+- **Structure factors**: Crystallographic intensity modulation
+- New `scattering_factors.py` module with Scherrer formula implementation
+
+### ⚡ Performance Improvements
+- Batch rendering of 1M+ grains in seconds on GPU
+- Intelligent memory management with automatic batching
+- Removed NumPy dependency from hot paths
+
+## Breaking Changes
+
+- `ScatteringUnit` class removed (functionality merged into `Polycrystal` and `Detector`)
+- Rendering method names changed: `centroid` → `micro`, `profiles` → `nano`, `volumes` → `macro`
+- Minimum Python version: 3.10
+- PyTorch 2.5+ required
+
+## Testing
+
+- ✅ **82/82 tests passing**
+- New end-to-end tests for powder diffraction with pyFAI peak finding
+- New crystallite size broadening validation tests
+- CUDA device configuration tests
+
+## Files Changed
+
+- **100 files** modified (+10,139 / -5,764 lines)
+- Core modules refactored: `detector.py`, `polycrystal.py`, `motion.py`, `mesh.py`, `laue.py`
+- New modules: `cuda.py`, `scattering_factors.py`
+- Documentation rebuilt with Sphinx
+
+## Dependencies Updated
+
+```
+torch>=2.5.0
+numpy>=1.24.0
+scipy>=1.11.0
+pandas>=2.0.0
+```
+
+## Commits (20)
+
+1. Vectorization merge and initial refactoring
+2. PyTorch backend implementation through `_diffract`
+3. Torch/NumPy equivalence achieved for full simulation pipeline
+4. Multi-frame rendering support
+5. Powder diffraction mode with PSF convolution
+6. Lorentz, polarization, and structure factor corrections
+7. Memory-efficient batch processing
+8. Removed NumPy from computations
+9. Volume projection for macro grains
+10. Gaussian interpolation for micro grains
+11. Airy disk patterns for nano grains
+12. Auto mode with grain-size-based method selection
+13. Vectorized `RigidBodyMotion` for batch operations
+14. End-to-end powder diffraction tests
+15. CUDA device configuration module
+16. Scherrer formula implementation
+17. Documentation and docstring updates
+18. CI/CD workflow updates for Python 3.13
+19. Repository cleanup
+20. Sphinx documentation rebuild
+
+---
+
+**Ready for review and merge into `main`.**