fix pymatgen test

aiida/orm/nodes/data/structure.py

@@ -15,7 +15,6 @@
 import copy
 import functools
 import itertools
-from sqlite3 import ProgrammingError
 
 from aiida.common.constants import elements
 from aiida.common.exceptions import UnsupportedSpeciesError
@@ -793,7 +792,7 @@ def get_dimensionality(self):
         retdict['label'] = self._dimensionality_label[dim]
 
         if dim not in (0, 1, 2, 3):
-            raise ProgrammingError(f'Dimensionality {dim} must be one of 0, 1, 2, 3')
+            raise ValueError(f'Dimensionality {dim} must be one of 0, 1, 2, 3')
 
         if self.cell == _DEFAULT_CELL:
             # If no cell was specified, no volume can be computed
@@ -1845,6 +1844,8 @@ def _get_object_pymatgen_structure(self, **kwargs):
 
         if self.pbc != (True, True, True):
             raise ValueError('Periodic boundary conditions must apply in all three dimensions of real space')
+        if self.cell == _DEFAULT_CELL:
+            raise ValueError('Must specify cell in order to create pymatgen structure')
 
         species = []
         additional_kwargs = {}

tests/test_dataclasses.py

@@ -2326,7 +2326,11 @@ class TestPymatgenFromStructureData(AiidaTestCase):
     def test_1(self):
         """Tests the check of periodic boundary conditions."""
         struct = StructureData()
+        with self.assertRaises(ValueError):
+            # cell needed for pymatgen structure
+            struct.get_pymatgen_structure()
 
+        struct.set_cell([[1, 0, 0], [0, 1, 2], [3, 4, 5]])
         struct.pbc = [True, True, True]
         struct.get_pymatgen_structure()