├── .github └── workflows │ ├── python-app.yml │ └── python-publish.yml ├── .gitignore ├── .idea ├── .gitignore ├── other.xml └── vcs.xml ├── .readthedocs.yaml ├── LICENCE.md ├── MANIFEST.in ├── README.md ├── docs ├── requirements.txt └── source │ ├── bath.rst │ ├── calculators.rst │ ├── center.rst │ ├── conf.py │ ├── dft.rst │ ├── dftbase.rst │ ├── favicon.png │ ├── hamiltonian.rst │ ├── index.rst │ ├── logo.png │ ├── logo.svg │ ├── logo_white.png │ ├── logo_white.svg │ ├── parameters.rst │ ├── quickstart.rst │ ├── simulator.rst │ ├── theory.rst │ ├── tutorial.rst │ ├── tutorials │ ├── axial │ │ ├── gipaw.out │ │ ├── pw.in │ │ └── pw.out │ ├── basal │ │ ├── gipaw.in │ │ ├── gipaw.out │ │ ├── pw.in │ │ └── pw.out │ ├── classical_noise.ipynb │ ├── diamond_nv.ipynb │ ├── mecce.ipynb │ ├── nv_simple.py │ ├── second_spin.ipynb │ ├── si.cif │ ├── si_shallow.ipynb │ └── sic_vv.ipynb │ └── utilities.rst ├── examples ├── basal │ ├── gipaw.out │ ├── parser.py │ ├── pw.in │ ├── pw.out │ └── vv_basal.py ├── nv_ensemble │ ├── nv_ensemble.py │ └── parser.py ├── scripts │ ├── fin.job │ ├── nv_layered.py │ ├── nv_parallel.py │ ├── nv_simple.py │ └── parser.py └── tutorials │ ├── axial │ ├── gipaw.out │ ├── pw.in │ └── pw.out │ ├── basal │ ├── gipaw.in │ ├── gipaw.out │ ├── pw.in │ └── pw.out │ ├── classical_noise.ipynb │ ├── diamond_nv.ipynb │ ├── mecce.ipynb │ ├── nv_simple.py │ ├── second_spin.ipynb │ ├── si.cif │ ├── si_shallow.ipynb │ └── sic_vv.ipynb ├── pycce ├── __init__.py ├── bath │ ├── __init__.py │ ├── array.py │ ├── cell.py │ ├── cube.py │ ├── isotopes.txt │ ├── map.py │ └── state.py ├── center.py ├── constants.py ├── filter.py ├── find_clusters.py ├── h │ ├── __init__.py │ ├── base.py │ ├── functions.py │ └── total.py ├── io │ ├── __init__.py │ ├── base.py │ ├── orca.py │ ├── qe.py │ └── xyz.py ├── main.py ├── run │ ├── __init__.py │ ├── base.py │ ├── cce.py │ ├── clusters.py │ ├── corr.py │ ├── gcce.py │ ├── mastereq.py │ ├── mc.py │ └── pulses.py ├── sm.py ├── u 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