fix blank lines error in XYZ file

GrupEstructuraElectronicaSimetria · Dec 11, 2020 · 21b086f · 21b086f
1 parent 11d3d14
commit 21b086f
Showing 1 changed file with 8 additions and 2 deletions.
diff --git a/cosymlib/file_io/__init__.py b/cosymlib/file_io/__init__.py
@@ -61,15 +61,21 @@ def get_geometry_from_file_xyz(file_name, read_multiple=False):
                                                   positions=input_molecule[1],
                                                   name=name))
                     input_molecule = [[], []]
-                    name = line.split()[0]
+                    try:
+                        name = line.split()[0]
+                    except IndexError:
+                        if read_multiple:
+                            return geometries
+                        else:
+                            return geometries[0]
 
         molecule = Geometry(symbols=input_molecule[0],
                                   positions=input_molecule[1],
                                   name=name)
         if read_multiple:
             geometries.append(molecule)
         else:
-            return molecule
+            return geometries[0]
 
     return geometries