Update/SOF-7508 update: fix passivation with coordinatation method #178
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VsevolodX
changed the title
| return angle < tolerance | ||
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| @staticmethod | ||
| def bonds_templates_are_similar(template1: np.ndarray, template2: np.ndarray, tolerance: float = 0.1) -> bool: |
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are_bonds_templates_similar
Should we create a separate class for coordination and put this functionality there
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| return element_templates | ||
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| def reconstruct_missing_bonds( |
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isolate reconstruct_missing_bonds_for_atom and have reconstruct_missing_bonds for the whole material
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Ok. And this is where we'll pass bond templates distinguished by element
| from pydantic import BaseModel, Field | ||
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| from mat3ra.made.material import Material | ||
| from mat3ra.made.tools.analyze import get_nearest_neighbors_vectors |
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Should be part of this file
| @@ -0,0 +1,195 @@ | |||
| from typing import Dict, List | |||
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| import numpy as np | |||
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Let's convert to namespace
| @@ -492,6 +492,99 @@ | |||
| "isUpdated": True, | |||
| } | |||
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| GRAPHENE_ZIGZAG_NANORIBBON_PASSIVATED = { | |||
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Nit: we can put this to Standata and import here - will be easier to visualize, etc.
timurbazhirov
approved these changes
Dec 11, 2024
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