feature/SOF 7412 #153
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feature/SOF 7412 #153
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VsevolodX
commented
Aug 10, 2024
VsevolodX
commented
- feat: first implementation of a nanrobibon
- update: corrections
- chore: run lint fix
| from .configuration import NanoribbonConfiguration | ||
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| def build_nanoribbon(configuration: NanoribbonConfiguration) -> Material: |
| length: int # in number of unit cells | ||
| vacuum_width: int = 3 # in number of unit cells | ||
| vacuum_length: int = 0 # in number of unit cells | ||
| edge_type: Literal["armchair", "zigzag"] |
| nanoribbon = self._update_basis_and_lattice( | ||
| nanoribbon, length_lattice_vector, width_lattice_vector, height_lattice_vector | ||
| ) | ||
| cenetered_nanoribbon = center_material(nanoribbon) |
src/py/mat3ra/made/tools/modify.py
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| @@ -87,6 +87,31 @@ def translate_by_vector( | |||
| return Material(from_ase(atoms)) | |||
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| def center_material(material: Material, axes: Optional[List[str]] = None) -> Material: | |||
| return nanoribbon | ||
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| @staticmethod | ||
| def _update_basis_and_lattice( |
There was a problem hiding this comment.
Move to a generic place - Material, modify
| edge_type: Literal["armchair", "zigzag"] | ||
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| class Config: | ||
| arbitrary_types_allowed = True |
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BaseModel is Pydantic's class, we can't adjust it. We don't have BaseConfiguration either, because there's no common properties. We can create a BaseConfig that'll house this Pydantic setup.
| vacuum_length = config.vacuum_length | ||
| edge_type = config.edge_type | ||
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| if edge_type == "armchair": |
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What happens to Si slab in this case, when we don't use HEX?
timurbazhirov
approved these changes
Aug 20, 2024
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