feature/SOF 7282 1 #163
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feature/SOF 7282 1 #163
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VsevolodX
commented
Sep 19, 2024
•
VsevolodX
commented
- feat: add commensurate supercells generation builder
| return commensurate_lattice_pairs | ||
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| @staticmethod | ||
| def __create_matrices(max_search: int): |
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create_2d_supercell_matrices + docstring
| return matrices | ||
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| @staticmethod | ||
| def __solve_angle_from_rotation_matrix(matrix, zero_tolerance=1e-6, round_digits=3): |
| intermediate_product = matrix2_inverse @ matrix1 | ||
| product = matrix_a1a2_inverse @ intermediate_product @ matrix_a1a2 | ||
| try: | ||
| angle = self.__solve_angle_from_rotation_matrix(product) |
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We can return None and get back from loop here
| @@ -1,6 +1,8 @@ | |||
| from typing import Any, List, Optional | |||
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| import numpy as np | |||
| from mat3ra.made.tools.build.supercell import create_supercell | |||
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| class CommensurateLatticeInterfaceBuilderParameters(BaseModel): | ||
| max_search: int = 10 |
| new_film, [0, 0, item.configuration.distance_z], use_cartesian_coordinates=True | ||
| ) | ||
| try: | ||
| interface = merge_materials([new_substrate, new_film]) |
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Why do we need this - lattices have to be commensurate already?
src/py/mat3ra/made/utils.py
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| return matrices | ||
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| def get_angle_from_rotation_matrix( |
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get_angle_from_rotation_matrix_2d
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| Attributes: | ||
| configuration (TwistedInterfaceConfiguration): The configuration of the twisted interface. | ||
| matrix1 (np.ndarray): The supercell matrix for the first lattice. |
| # substrate = configuration.substrate | ||
| max_search = self.build_parameters.max_repetition_int | ||
| a = film.lattice.vector_arrays[0][:2] | ||
| b = film.lattice.vector_arrays[1][:2] |
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We should have a getter for this film.lattice.a, film.lattice.b, film.lattice.c
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Ok. We're adding this across all the made during cleanup task.
timurbazhirov
approved these changes
Sep 24, 2024
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