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Add random_seed parameter to get_structure_dict #332

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Merged
Atilaac merged 1 commit into from
May 4, 2026
+3 −0
Merged

Add random_seed parameter to get_structure_dict #332

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3 changes: 3 additions & 0 deletions amorphouspy/src/amorphouspy/structure/geometry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -267,6 +267,7 @@ def get_structure_dict(
density: float | None = None,
min_distance: float = 1.6,
max_attempts_per_atom: int = 10000,
random_seed: int = 42,
) -> dict:
"""Generate a structure dictionary for a given composition.

Expand All @@ -282,6 +283,7 @@ def get_structure_dict(
density: Density in g/cm^3, default is calculated from model.
min_distance: Minimum distance between any two atoms in angstroms, default is 1.6 Å.
max_attempts_per_atom: Maximum attempts to place an atom before giving up, default is 10000.
random_seed: Random seed for reproducibility, default is 42.

Returns:
A dictionary containing:
Expand Down Expand Up @@ -322,6 +324,7 @@ def get_structure_dict(
min_distance=min_distance,
max_attempts_per_atom=max_attempts_per_atom,
stoichiometry=stoichiometry,
seed=random_seed,
)

if target_atoms is not None:
Expand Down
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