Feature/SOF-7779 Update: from_mol #264
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VsevolodX
commented
Dec 11, 2025
| value: str = "test_dict" | ||
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| # TODO: Remove this class when all configurations moved to Pydantic |
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Had to execute TODO -- new Code has no plain InMemoryEntity
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| pymatgen_lattice = PymatgenLattice.from_parameters( | ||
| a=lattice_size, b=lattice_size, c=lattice_size, alpha=90, beta=90, gamma=90 | ||
| ) |
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The logic used to calculate the padded lattice should be independent of any third-party
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| MOLECULE_MATERIAL = { | |||
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| return result | ||
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| def calculate_molecule_padding_cell(coordinates: List[List[float]], padding_factor: float = 2.0) -> List[List[float]]: |
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calculate_padded_cell_simple_cubic
| return from_pymatgen(structure) | ||
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| def from_mol(mol_file_path: str) -> Dict[str, Any]: |
timurbazhirov
approved these changes
Dec 16, 2025
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