fixed warnings in tests

wolearyc · Aug 11, 2024 · 49e2f57 · 49e2f57
1 parent bfbc2e4
commit 49e2f57
Show file tree

Hide file tree

Showing 3 changed files with 20 additions and 29 deletions.
diff --git a/ramannoodle/polarizability/interpolation.py b/ramannoodle/polarizability/interpolation.py
@@ -238,6 +238,12 @@ def _construct_and_add_interpolations(
                     f"due to symmetry, amplitude {duplicate} should not be specified"
                 )
 
+            if len(interpolation_x) <= interpolation_order:
+                raise InvalidDOFException(
+                    f"insufficient points ({len(interpolation_x)}) available for "
+                    f"{interpolation_order}-order interpolation"
+                )
+
             # Warn user if amplitudes don't span zero
             max_amplitude = np.max(interpolation_x)
             min_amplitude = np.min(interpolation_x)
@@ -252,12 +258,6 @@ def _construct_and_add_interpolations(
                     DOFWarning,
                 )
 
-            if len(interpolation_x) <= interpolation_order:
-                raise InvalidDOFException(
-                    f"insufficient points ({len(interpolation_x)}) available for "
-                    f"{interpolation_order}-order interpolation"
-                )
-
             sort_indices = np.argsort(interpolation_x)
             try:
                 interpolations_to_add.append(

diff --git a/test/tests/test_art.py b/test/tests/test_art.py
@@ -49,7 +49,7 @@ def test_add_art(
     "exception_type,in_reason",
     [
         (
-            "test/data/STO_RATTLED_OUTCAR",
+            "test/data/STO_RATTLED_OUTCAR",  # This case gives a warning.
             [0],
             np.array([[1, 0, 0]]),
             np.array([0.1]),
@@ -226,7 +226,7 @@ def test_add_art_from_files_exception(
     exception_type: Type[Exception],
     in_reason: str,
 ) -> None:
-    """Test add_dof_from_files (exception)."""
+    """Test add_art_from_files (exception)."""
     ref_structure = outcar_ref_structure_fixture
     model = ARTModel(ref_structure, np.zeros((3, 3)))
     with pytest.raises(exception_type) as error:

diff --git a/test/tests/test_interpolation.py b/test/tests/test_interpolation.py
@@ -76,16 +76,16 @@ def test_add_dof(
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0]],
-            np.array([0.1]),
-            np.zeros((1, 3, 3)),
-            4,
+            np.array([-0.1, 0.1]),
+            np.zeros((2, 3, 3)),
+            5,
             InvalidDOFException,
             "insufficient points",
         ),
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0]],
-            np.array([0.1, 0.1]),
+            np.array([-0.1, 0.1]),
             np.zeros((1, 3, 3)),
             1,
             ValueError,
@@ -94,26 +94,17 @@ def test_add_dof(
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0]],
-            np.array([0.1]),
-            np.zeros((2, 3, 3)),
-            1,
-            ValueError,
-            "polarizabilities has wrong shape",
-        ),
-        (
-            "test/data/STO_RATTLED_OUTCAR",
-            [[0]],
-            np.array([0.1]),
-            np.zeros((2, 3, 3)),
+            np.array([-0.1, 0.1]),
+            np.zeros((2, 5, 3)),
             1,
             ValueError,
             "polarizabilities has wrong shape",
         ),
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0], [0, 1]],
-            np.array([0.1]),
-            np.zeros((1, 3, 3)),
+            np.array([-0.1, 0.1]),
+            np.zeros((2, 3, 3)),
             1,
             InvalidDOFException,
             "not orthogonal",
@@ -148,17 +139,17 @@ def test_add_dof(
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0]],
-            np.array([0.1]),
-            np.zeros((1, 3, 3)),
+            np.array([-0.1, 0.1]),
+            np.zeros((2, 3, 3)),
             -1.6,
             TypeError,
             "interpolation_order should have type int, not float",
         ),
         (
             "test/data/STO_RATTLED_OUTCAR",
             [[0]],
-            np.array([0.1, 0.1]),
-            np.zeros((2, 3, 3)),
+            np.array([-0.1, 0.1, 0.1]),
+            np.zeros((3, 3, 3)),
             -1.6,
             InvalidDOFException,
             "due to symmetry, amplitude 0.1 should not be specified",