SplinePotential device compatibility

docs/src/references/changelog.rst

@@ -27,6 +27,7 @@ changelog <https://keepachangelog.com/en/1.1.0/>`_ format. This project follows
 Fixed
 #####
 
+* Fixed consistency of ``dtype`` and ``device`` in the ``SplinePotential`` class
 * Fix inconsistent ``cutoff`` in neighbor list example
 * All calculators now check if the cell is zero if the potential is range-separated
 

src/torchpme/potentials/spline.py

@@ -74,6 +74,9 @@ def __init__(
         if len(y_grid) != len(r_grid):
             raise ValueError("Length of radial grid and value array mismatch.")
 
+        r_grid = r_grid.to(dtype=dtype, device=device)
+        y_grid = y_grid.to(dtype=dtype, device=device)
+
         if reciprocal:
             if torch.min(r_grid) <= 0.0:
                 raise ValueError(
@@ -89,6 +92,8 @@ def __init__(
                 k_grid = torch.pi * 2 * torch.reciprocal(r_grid).flip(dims=[0])
             else:
                 k_grid = r_grid.clone()
+        else:
+            k_grid = k_grid.to(dtype=dtype, device=device)
 
         if yhat_grid is None:
             # computes automatically!
@@ -98,6 +103,8 @@ def __init__(
                 y_grid,
                 compute_second_derivatives(r_grid, y_grid),
             )
+        else:
+            yhat_grid = yhat_grid.to(dtype=dtype, device=device)
 
         # the function is defined for k**2, so we define the grid accordingly
         if reciprocal:
@@ -108,12 +115,14 @@ def __init__(
             self._krn_spline = CubicSpline(k_grid**2, yhat_grid)
 
         if y_at_zero is None:
-            self._y_at_zero = self._spline(torch.tensor([0.0]))
+            self._y_at_zero = self._spline(torch.zeros(1, dtype=dtype, device=device))
         else:
             self._y_at_zero = y_at_zero
 
         if yhat_at_zero is None:
-            self._yhat_at_zero = self._krn_spline(torch.tensor([0.0]))
+            self._yhat_at_zero = self._krn_spline(
+                torch.zeros(1, dtype=dtype, device=device)
+            )
         else:
             self._yhat_at_zero = yhat_at_zero
 
@@ -140,7 +149,7 @@ def self_contribution(self) -> torch.Tensor:
         return self._y_at_zero
 
     def background_correction(self) -> torch.Tensor:
-        return torch.tensor([0.0])
+        return torch.zeros(1)
 
     from_dist.__doc__ = Potential.from_dist.__doc__
     lr_from_dist.__doc__ = Potential.lr_from_dist.__doc__

src/torchpme/utils/splines.py

@@ -198,7 +198,7 @@ def compute_second_derivatives(
     d2y = _solve_tridiagonal(a, b, c, d)
 
     # Converts back to the original dtype
-    return d2y.to(x_points.dtype)
+    return d2y.to(dtype=x_points.dtype, device=x_points.device)
 
 
 def compute_spline_ft(

tests/test_potentials.py

@@ -573,3 +573,35 @@ def test_combined_potential_learnable_weights():
     loss.backward()
     optimizer.step()
     assert torch.allclose(combined.weights, weights - 0.1)
+
+
+@pytest.mark.parametrize("device", ["cpu", "cuda"])
+@pytest.mark.parametrize("dtype", [torch.float32, torch.float64])
+@pytest.mark.parametrize(
+    "potential_class", [CoulombPotential, InversePowerLawPotential, SplinePotential]
+)
+def test_potential_device_dtype(potential_class, device, dtype):
+    if device == "cuda" and not torch.cuda.is_available():
+        pytest.skip("CUDA is not available")
+
+    smearing = 1.0
+    exponent = 1.0
+
+    if potential_class is InversePowerLawPotential:
+        potential = potential_class(
+            exponent=exponent, smearing=smearing, dtype=dtype, device=device
+        )
+    elif potential_class is SplinePotential:
+        x_grid = torch.linspace(0, 20, 100, device=device, dtype=dtype)
+        y_grid = torch.exp(-(x_grid**2) * 0.5)
+        potential = potential_class(
+            r_grid=x_grid, y_grid=y_grid, reciprocal=False, dtype=dtype, device=device
+        )
+    else:
+        potential = potential_class(smearing=smearing, dtype=dtype, device=device)
+
+    dists = torch.linspace(0.1, 10.0, 100, device=device, dtype=dtype)
+    potential_lr = potential.lr_from_dist(dists)
+
+    assert potential_lr.device.type == device
+    assert potential_lr.dtype == dtype