Adding endpoint selection for buildgrid function

meta.yaml

@@ -1,6 +1,6 @@
 package:
   name: "pyqint"
-  version: "0.16.0"
+  version: "0.16.1"
 
 source:
   path: .

pyqint/_version.py

@@ -1,2 +1,2 @@
-__version__ = "0.16.0"
+__version__ = "0.16.1"
 

pyqint/pyqint.pyx

@@ -596,18 +596,19 @@ cdef class PyQInt:
 
         return S, T, V, teints
 
-    def build_rectgrid3d(self, xmin:float, xmax:float, npts:int) -> npt.NDArray[np.float64]:
+    def build_rectgrid3d(self, xmin:float, xmax:float, npts:int, endpoint:bool=False) -> npt.NDArray[np.float64]:
         """Build three-dimensional grid
 
         Args:
             xmin (float): negative coordinate
             xmax (float): positive coordinate
             npts (int): number of sampling points per Cartesian direction
+            endpoint (bool): whether to include the endpoint for the grid spacing
 
         Returns:
             npt.NDArray[np.float64]: array containing grid points
         """
-        x = np.linspace(xmin, xmax, npts, endpoint=False)
+        x = np.linspace(xmin, xmax, npts, endpoint=endpoint)
         grid = np.flipud(np.vstack(np.meshgrid(x, x, x, indexing='ij')).reshape(3,-1)).T
         return grid
 

tests/test_plot_data.py

@@ -40,6 +40,7 @@ def test_plot_gradient(self):
 
         # construct integrator object
         integrator = PyQInt()
+
         c = np.array([0.54893397, 0.54893397])
 
         # test couple of single points
@@ -66,7 +67,9 @@ def test_plot_gradient(self):
         np.testing.assert_almost_equal(grad, res, 4)
 
         # test grid of points
-        coord = integrator.build_rectgrid3d(-2, 2, 6)
+        # x = np.linspace(-2, 2, 6, endpoint=True)
+        # coord = np.flipud(np.vstack(np.meshgrid(x, x, x, indexing='ij')).reshape(3,-1)).T
+        coord = integrator.build_rectgrid3d(-2, 2, 6, endpoint=True)
         grad = integrator.plot_gradient(coord, c, cgfs)
         self.assertEqual(grad.shape[0], 6*6*6)
         self.assertEqual(grad.shape[1], 3)