add pytest for integration by range in Cp2kCube class

tests/test_cell/test_cell.py

@@ -70,13 +70,12 @@ def test_get_volume(self, sample_data):
         expected_volume = np.linalg.det(self._create_expected_cell_matrix(cell_param))
         assert cell.get_volume() == expected_volume
 
-    def test_get_dv(self, sample_data, capsys):
+    def test_get_dv(self, sample_data, caplog):
         cell_param, grid_point, grid_spacing_matrix = sample_data
         cell = Cp2kCell(cell_param, grid_point, grid_spacing_matrix)
         if (grid_point is None) and (grid_spacing_matrix is None):
             cell.get_dv() 
-            captured = capsys.readouterr()
-            assert captured.out.splitlines()[-1] == "No grid point information is available"
+            assert caplog.messages[-1] == "No grid point information is available"
         else:
             print(cell.cell_matrix, grid_point, grid_spacing_matrix)
             expected_grid_spacing_matrix = self._create_expected_grid_spacing_matrix(cell.cell_matrix, grid_point, grid_spacing_matrix)

tests/test_cube/gen_test_answer.py

@@ -13,6 +13,9 @@
     np.save(os.path.join(dir_name, "grid_point.npy"), cube.cell.grid_point)
     np.save(os.path.join(dir_name, "gs_matrix.npy"), cube.cell.grid_spacing_matrix)
     np.save(os.path.join(dir_name, "num_atoms.npy"), cube.num_atoms)
-    np.save(os.path.join(dir_name, "integral.npy"), cube.get_integration())
+    np.save(os.path.join(dir_name, "integration_all.npy"), cube.get_integration())
+    np.save(os.path.join(dir_name, "integration_x_5.0_7.0.npy"), cube.get_integration(start_x=5.0, end_x=7.0))
+    np.save(os.path.join(dir_name, "integration_y_5.0_7.0.npy"), cube.get_integration(start_y=5.0, end_y=7.0))
+    np.save(os.path.join(dir_name, "integration_z_5.0_7.0.npy"), cube.get_integration(start_z=5.0, end_z=7.0))
     np.save(os.path.join(dir_name, "pav.npy"), cube.get_pav())
     np.save(os.path.join(dir_name, "mav.npy"), cube.get_mav(l1=1, l2=1, ncov=2))

tests/test_cube/test_cube.py

@@ -42,6 +42,35 @@ def test_cube_vals(self, cube_and_answer):
         cube_vals = cube.cube_vals
         cube_vals_answer = np.load(os.path.join(answer_dir, "cube_vals.npy"))
         assert np.all(cube_vals == cube_vals_answer)
+
+    def test_integration(self, cube_and_answer):
+        cube = cube_and_answer[0]
+        answer_dir = cube_and_answer[1]
+        integration = cube.get_integration()
+        integration_answer = np.load(os.path.join(answer_dir, "integration_all.npy"))
+        assert np.all(integration == integration_answer)
+
+    def test_integration_by_range_x(self, cube_and_answer):
+        cube = cube_and_answer[0]
+        answer_dir = cube_and_answer[1]
+        integration = cube.get_integration(start_x=5.0, end_x=7.0)
+        integration_answer = np.load(os.path.join(answer_dir, "integration_x_5.0_7.0.npy"))
+        assert np.all(integration == integration_answer)
+
+    def test_integration_by_range_y(self, cube_and_answer):
+        cube = cube_and_answer[0]
+        answer_dir = cube_and_answer[1]
+        integration = cube.get_integration(start_y=5.0, end_y=7.0)
+        integration_answer = np.load(os.path.join(answer_dir, "integration_y_5.0_7.0.npy"))
+        assert np.all(integration == integration_answer)
+
+    def test_integration_by_range_z(self, cube_and_answer):
+        cube = cube_and_answer[0]
+        answer_dir = cube_and_answer[1]
+        integration = cube.get_integration(start_z=5.0, end_z=7.0)
+        integration_answer = np.load(os.path.join(answer_dir, "integration_z_5.0_7.0.npy"))
+        assert np.all(integration == integration_answer)
+
     def test_pav(self, cube_and_answer):
         cube = cube_and_answer[0]
         answer_dir = cube_and_answer[1]