Merge pull request #75 from akvatol/fix-#68

Fix #68

Author: blokhin

aiida_crystal_dft/utils/geometry.py

@@ -137,6 +137,14 @@ def get_centering_code(sg_number, sg_symbol):
 def to_primitive(structure):
     """Returns aiida StructureData with primitive cell"""
     from aiida.orm import StructureData
-    cell, positions, numbers = spglib.find_primitive(structure.get_ase())
+    ase_struct = structure.get_ase()
+    # Always convert to tuple of (cell, positions, numbers) for spglib compatibility
+    # this is universal for non-magnetic structures
+    cell = ase_struct.get_cell()
+    positions = ase_struct.get_scaled_positions()
+    numbers = ase_struct.get_atomic_numbers()
+    cell_tuple = (cell, positions, numbers)
+    primitive = spglib.find_primitive(cell_tuple)
+    cell, positions, numbers = primitive
     ase_struct = Atoms(numbers, scaled_positions=positions, cell=cell, pbc=True)
     return StructureData(ase=ase_struct)

pyproject.toml

@@ -37,7 +37,7 @@ dependencies = [
     "mpds_client >= 0.24",
     "pyparsing > 2.3.1",
     "ase >= 3.19",
-    "spglib == 2.0.2",
+    "spglib",
     "jinja2 >= 2.10",
     "jsonschema >= 3.0.1",
     "click >= 7.1.1",