@@ -36,9 +36,15 @@ CarrierCapture.py is a complete rewrite of [CarrierCapture.jl](https://github.co
3636- Progress bars and rich terminal output
3737- DFT preprocessing utilities
3838
39+ ### 🔗 Integration with [ doped] ( https://github.com/SMTG-Bham/doped )
40+ - Direct compatibility with doped defect calculation workflows
41+ - Load configuration coordinate data from doped outputs
42+ - Automated mass-weighted displacement calculations
43+ - Seamless end-to-end: DFT → defect analysis → capture rates
44+
3945### 🔬 Scientific Validation
4046- Validated against CarrierCapture.jl
41- - Comprehensive test suite (141 tests)
47+ - Comprehensive test suite (88 tests)
4248- Tutorial notebooks with real examples
4349
4450---
@@ -62,6 +68,9 @@ pip install -e ".[dev]"
6268# Interactive dashboard
6369pip install carriercapture[viz]
6470
71+ # doped integration (for defect calculations)
72+ pip install carriercapture[doped]
73+
6574# All extras (recommended for development)
6675pip install -e " .[all]"
6776```
@@ -117,6 +126,28 @@ carriercapture scan --dQ-min 0 --dQ-max 25 --dQ-points 25 \
117126carriercapture viz --port 8050
118127```
119128
129+ ### Integration with doped
130+
131+ ``` python
132+ # Load defect data from doped workflow
133+ from carriercapture.io.doped_interface import (
134+ load_defect_entry,
135+ create_potential_from_doped
136+ )
137+
138+ # Load defect entry from doped calculation
139+ defect = load_defect_entry(" path/to/defect.json.gz" )
140+
141+ # Create potentials for charge state transition (0 → +1)
142+ pot_initial = create_potential_from_doped(defect, charge_state = 0 )
143+ pot_final = create_potential_from_doped(defect, charge_state = + 1 )
144+
145+ # Continue with standard CarrierCapture workflow
146+ pot_initial.solve(nev = 180 )
147+ pot_final.solve(nev = 60 )
148+ # ... calculate capture coefficient
149+ ```
150+
120151---
121152
122153## 📚 Documentation
@@ -187,9 +218,9 @@ pytest tests/ --cov=src/carriercapture --cov-report=html
187218```
188219
189220** Test Statistics:**
190- - 141 tests across 9 test modules
221+ - 88 tests passing (53 Phase 3 tests skipped)
191222- Core modules: >90% coverage
192- - All tests pass on Python 3.9 -3.12
223+ - All tests pass on Python 3.11 -3.12
193224- CI/CD with GitHub Actions
194225
195226---
@@ -239,6 +270,7 @@ This project is licensed under the MIT License - see the [LICENSE](LICENSE) file
239270- Original Julia implementation: [ WMD-group/CarrierCapture.jl] ( https://github.com/WMD-group/CarrierCapture.jl )
240271- Theory: Alkauskas, Yan, Van de Walle (2014)
241272- Built with: NumPy, SciPy, Plotly, Dash, Click
273+ - Compatible with: [ doped] ( https://github.com/SMTG-Bham/doped ) (defect calculations)
242274- Developed with assistance from Claude (Anthropic)
243275
244276---
@@ -259,8 +291,9 @@ This project is licensed under the MIT License - see the [LICENSE](LICENSE) file
259291| CLI | ✅ Complete |
260292| Visualization | ✅ Complete |
261293| Parameter Scanning | ✅ Complete |
294+ | doped Integration | ✅ Complete |
262295| Documentation | ✅ Complete |
263- | Test Coverage | ✅ 141 tests |
296+ | Test Coverage | ✅ 88 tests |
264297| PyPI Release | 🔄 Planned |
265298
266299---
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