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Update docstring of build_slab
1 parent 926759a commit 95d534c

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Lines changed: 10 additions & 6 deletions

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src/abacusagent/modules/structure_editor.py

Lines changed: 5 additions & 3 deletions
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@@ -19,10 +19,12 @@ def build_slab(stru_file: Path,
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Args:
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stru_file (Path): Path to structure file.
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stru_type (Literal["cif", "poscar", "abacus/stru"]): Type of structure file.
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miller_indices (Tuple[int, int, int]): Miller indices of the surface.
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stru_type (Literal["cif", "poscar", "abacus/stru"]): Type of structure file. Defaults to "cif".
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miller_indices (Tuple[int, int, int]): Miller indices of the surface. Defaults to (1, 0, 0), which means (100) surface of the structure.
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layers (int, optional): Number of layers of the surface. Note that the layers is number of equivalent layers, not number of layers of atoms. Defaults to 3.
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vacuum (float, optional): Vacuum space between the surface and the bulk structure. Units in Angstrom. Defaults to 10.0 Angstrom.
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supercell_2d (Tuple[int, int], optional): Supercell size of the surface. Default is (1, 1), which means no supercell.
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vacuum (float, optional): Vacuum space along on both sides of the cleaved surface. The total vacuum size will be twice this value. Units in Angstrom. Defaults to 10.0.
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vacuum_direction (Literal['a', 'b', 'c']): The direction of the vacuum space. Defaults to 'b'.
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Returns:
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A dictionary containing the path to the surface structure file.
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Keys:

src/abacusagent/modules/submodules/structure_editor.py

Lines changed: 5 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -18,10 +18,12 @@ def build_slab(stru_file: Path,
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Args:
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stru_file (Path): Path to structure file.
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stru_type (Literal["cif", "poscar", "abacus/stru"]): Type of structure file.
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miller_indices (Tuple[int, int, int]): Miller indices of the surface.
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stru_type (Literal["cif", "poscar", "abacus/stru"]): Type of structure file. Defaults to "cif".
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miller_indices (Tuple[int, int, int]): Miller indices of the surface. Defaults to (1, 0, 0), which means (100) surface of the structure.
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layers (int, optional): Number of layers of the surface. Note that the layers is number of equivalent layers, not number of layers of atoms. Defaults to 3.
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vacuum (float, optional): Vacuum space between the surface and the bulk structure. Units in Angstrom. Defaults to 10.0 Angstrom.
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supercell_2d (Tuple[int, int], optional): Supercell size of the surface. Default is (1, 1), which means no supercell.
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vacuum (float, optional): Vacuum space along on both sides of the cleaved surface. The total vacuum size will be twice this value. Units in Angstrom. Defaults to 10.0.
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vacuum_direction (Literal['a', 'b', 'c']): The direction of the vacuum space. Defaults to 'b'.
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Returns:
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A dictionary containing the path to the surface structure file.
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Keys:

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