Merge branch 'metainfo-ensure-scalar' into 'develop'

Metainfo ensure scalar input

See merge request !2173

nomad/metainfo/data_type.py

@@ -290,16 +290,22 @@ class Primitive(Datatype):
         if self.is_scalar:
             given_type = type(value)
             if given_type is np.ndarray:
-                given_type = value.dtype.type
+                if value.size != 1:
+                    raise ValueError(
+                        f'Cannot set {value} for the scalar quantity {self._definition}.'
+                    )
 
-            # no conversion and type mismatch
-            if self._disable_auto_conversion and given_type != self._dtype:
-                raise ValueError(f'Cannot set {value} for {self._definition}.')
+                value = value[0]
+                given_type = value.dtype.type
 
             # type match, no need to consider conversion
             if given_type == self._dtype:
                 return value
 
+            # no conversion and type mismatch
+            if self._disable_auto_conversion:
+                raise ValueError(f'Cannot set {value} for {self._definition}.')
+
             # conversion is allowed, explicitly convertable
             if self.convertible_from(given_type):
                 return self._dtype(value)

tests/metainfo/test_metainfo.py

@@ -675,9 +675,14 @@ class TestM1:
             test_quantity = Quantity(type=np.dtype('int32'))
 
         test_section = TestSection()
-        test_section.test_quantity = 12
-        assert test_section.test_quantity == 12
-        assert type(test_section.test_quantity) is np.int32
+
+        for value in [12, np.array([12], dtype=np.int32)]:
+            test_section.test_quantity = value
+            assert test_section.test_quantity == 12
+            assert type(test_section.test_quantity) is np.int32
+
+        with pytest.raises(ValueError):
+            test_section.test_quantity = np.array([12, 13], dtype=np.int32)
 
     def test_scalar_float(self):
         class TestSection(MSection):