├── .readthedocs.yaml ├── LICENSE ├── MANIFEST.in ├── README.md ├── docs ├── Makefile ├── requirements.txt └── source │ ├── conf.py │ ├── index.rst │ ├── modules.rst │ ├── readme.rst │ └── supercell_core.rst ├── examples ├── ManuscriptExamples.ipynb ├── bilayer_graphene.py ├── data │ ├── POSCAR-P-NEW │ ├── POSCAR_Ni111 │ ├── POSCAR_NiPS3 │ ├── POSCAR_gr │ └── POSCAR_hBN └── graphene_nips3.py ├── logo.png ├── setup.py └── supercell_core ├── __init__.py ├── atom.py ├── calc.py ├── errors.py ├── heterostructure.py ├── heterostructure_opt.py ├── input_parsers.py ├── lattice.py ├── physics.py ├── resources └── vasp │ ├── NiPS3 │ └── POSCAR │ └── graphene │ ├── POSCAR │ └── POSCAR_with_atomic_species_names ├── result.py └── tests ├── __init__.py ├── test_calc.py ├── test_errors.py ├── test_heterostructure.py ├── test_input_parsers.py ├── test_lattice.py └── test_physics.py /.readthedocs.yaml: -------------------------------------------------------------------------------- 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