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Fix/slab building #88

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Merged
SchrodingersCattt merged 2 commits into from
Sep 4, 2025
Merged

Fix/slab building #88

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74c780b
fix redundant input params
SchrodingersCattt Sep 4, 2025
f4b2d10
Merge remote-tracking branch 'origin/main' into fix/slab-building
SchrodingersCattt Sep 4, 2025
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13 changes: 1 addition & 12 deletions servers/structure_generate/server.py
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Original file line number Diff line number Diff line change
Expand Up @@ -423,7 +423,6 @@ def add_cell_for_molecules(

@mcp.tool()
def build_surface_slab(
input: Union[Path, str, Structure] = None,
material_path: Path = None,
miller_index: List[int] = (1, 0, 0),
layers: int = 4,
Expand All @@ -445,8 +444,6 @@ def build_surface_slab(
a heuristic is applied to choose a default.

Args:
input (Path | str | Structure):
Input structure (pymatgen Structure, file path, or ASE-readable file).
material_path (Path):
Legacy argument for bulk structure file path.
miller_index (List[int]):
Expand Down Expand Up @@ -485,15 +482,7 @@ def build_surface_slab(
"""
try:
# --- Input normalization ---
if isinstance(input, Structure):
pmg_bulk = input
elif input is not None:
try:
pmg_bulk = Structure.from_file(str(input))
except Exception:
ase_atoms = read(str(input))
pmg_bulk = AseAtomsAdaptor.get_structure(ase_atoms)
elif material_path is not None:
if material_path is not None:
pmg_bulk = Structure.from_file(str(material_path))
else:
raise ValueError("No input structure provided.")
Expand Down