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Add doped integration to README
Highlights: - New 🔗 Integration with doped section in Features - Quick Start example showing doped workflow - Installation instructions for doped extras - Added to Acknowledgments section - Updated Project Status table - Updated test counts (88 passing, 53 Phase 3 skipped) Emphasizes seamless end-to-end workflow: DFT → doped → CarrierCapture
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README.md

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@@ -36,9 +36,15 @@ CarrierCapture.py is a complete rewrite of [CarrierCapture.jl](https://github.co
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- Progress bars and rich terminal output
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- DFT preprocessing utilities
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### 🔗 Integration with [doped](https://github.com/SMTG-Bham/doped)
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- Direct compatibility with doped defect calculation workflows
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- Load configuration coordinate data from doped outputs
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- Automated mass-weighted displacement calculations
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- Seamless end-to-end: DFT → defect analysis → capture rates
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### 🔬 Scientific Validation
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- Validated against CarrierCapture.jl
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- Comprehensive test suite (141 tests)
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- Comprehensive test suite (88 tests)
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- Tutorial notebooks with real examples
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@@ -62,6 +68,9 @@ pip install -e ".[dev]"
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# Interactive dashboard
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pip install carriercapture[viz]
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# doped integration (for defect calculations)
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pip install carriercapture[doped]
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# All extras (recommended for development)
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pip install -e ".[all]"
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```
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carriercapture viz --port 8050
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```
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### Integration with doped
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```python
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# Load defect data from doped workflow
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from carriercapture.io.doped_interface import (
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load_defect_entry,
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create_potential_from_doped
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)
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# Load defect entry from doped calculation
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defect = load_defect_entry("path/to/defect.json.gz")
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# Create potentials for charge state transition (0 → +1)
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pot_initial = create_potential_from_doped(defect, charge_state=0)
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pot_final = create_potential_from_doped(defect, charge_state=+1)
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# Continue with standard CarrierCapture workflow
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pot_initial.solve(nev=180)
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pot_final.solve(nev=60)
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# ... calculate capture coefficient
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```
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## 📚 Documentation
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```
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**Test Statistics:**
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- 141 tests across 9 test modules
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- 88 tests passing (53 Phase 3 tests skipped)
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- Core modules: >90% coverage
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- All tests pass on Python 3.9-3.12
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- All tests pass on Python 3.11-3.12
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- CI/CD with GitHub Actions
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@@ -239,6 +270,7 @@ This project is licensed under the MIT License - see the [LICENSE](LICENSE) file
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- Original Julia implementation: [WMD-group/CarrierCapture.jl](https://github.com/WMD-group/CarrierCapture.jl)
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- Theory: Alkauskas, Yan, Van de Walle (2014)
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- Built with: NumPy, SciPy, Plotly, Dash, Click
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- Compatible with: [doped](https://github.com/SMTG-Bham/doped) (defect calculations)
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- Developed with assistance from Claude (Anthropic)
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| CLI | ✅ Complete |
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| Visualization | ✅ Complete |
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| Parameter Scanning | ✅ Complete |
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| doped Integration | ✅ Complete |
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| Documentation | ✅ Complete |
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| Test Coverage |141 tests |
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| Test Coverage |88 tests |
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| PyPI Release | 🔄 Planned |
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