ns

interface_connection/latmatcher_interface.py

@@ -81,7 +81,7 @@ def compute_supercell_a(file_material_a, file_material_b,inter_distance , max_an
         B_cell=B_structure["cell"]
 
     inter_distance=[0,0,inter_distance]
-    super_xyz, min_supercel= compute_supercell(A_cell, B_cell, A_structure, B_structure, inter_distance )
+    super_xyz, min_supercel, new_structure= compute_supercell(A_cell, B_cell, A_structure, B_structure, inter_distance )
     rez=min_supercel.rez
 
     # Write the new file:
@@ -93,7 +93,7 @@ def compute_supercell_a(file_material_a, file_material_b,inter_distance , max_an
     
 
     xyz_content = f"{len(super_xyz)}\n"
-    xyz_content +="Lattice=\"{}\"".format(np.array2string(min_supercel.get_new_structure()['lattice_vectors'],
+    xyz_content +="Lattice=\"{}\"".format(np.array2string(new_structure['lattice_vectors'],
                                                                   separator=', ',
                                                                    max_line_width=np.inf).replace("\n"," ").replace("[","").replace("]","").replace(",",""))+" pbc=\"T T F\""+"\n"
     xyz_content += "\n".join([f"{atom[0]} {' '.join(map(str, atom[1]))}" for atom in super_xyz])
@@ -118,7 +118,7 @@ def compute_supercell(A_cell, B_cell,A_structure,B_structure,inter_distance ):
 
     new_structure = min_supercel.get_new_structure(inter_distance)
     super_xyz = structure_ato_list(new_structure)
-    return super_xyz,    min_supercel
+    return super_xyz,    min_supercel, new_structure