Remove unused dtype and device parameters from Calculator and potenti…

…al classes

src/torchpme/calculators/calculator.py

@@ -27,8 +27,6 @@ class Calculator(torch.nn.Module):
         will come from a full (True) or half (False, default) neighbor list.
     :param prefactor: electrostatics prefactor; see :ref:`prefactors` for details and
         common values.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(

src/torchpme/calculators/ewald.py

@@ -55,8 +55,6 @@ class EwaldCalculator(Calculator):
         :obj:`False`, a "half" neighbor list is expected.
     :param prefactor: electrostatics prefactor; see :ref:`prefactors` for details and
         common values.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(
@@ -65,15 +63,11 @@ def __init__(
         lr_wavelength: float,
         full_neighbor_list: bool = False,
         prefactor: float = 1.0,
-        dtype: Optional[torch.dtype] = None,
-        device: Union[None, str, torch.device] = None,
     ):
         super().__init__(
             potential=potential,
             full_neighbor_list=full_neighbor_list,
             prefactor=prefactor,
-            dtype=dtype,
-            device=device,
         )
         if potential.smearing is None:
             raise ValueError(

src/torchpme/calculators/p3m.py

@@ -42,8 +42,6 @@ class P3MCalculator(PMECalculator):
         set to :py:obj:`False`, a "half" neighbor list is expected.
     :param prefactor: electrostatics prefactor; see :ref:`prefactors` for details and
         common values.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
 
     For an **example** on the usage for any calculator refer to :ref:`userdoc-how-to`.
     """
@@ -55,8 +53,6 @@ def __init__(
         interpolation_nodes: int = 4,
         full_neighbor_list: bool = False,
         prefactor: float = 1.0,
-        dtype: Optional[torch.dtype] = None,
-        device: Union[None, str, torch.device] = None,
     ):
         self.mesh_spacing: float = mesh_spacing
 
@@ -68,8 +64,6 @@ def __init__(
             potential=potential,
             full_neighbor_list=full_neighbor_list,
             prefactor=prefactor,
-            dtype=dtype,
-            device=device,
         )
 
         self.kspace_filter: P3MKSpaceFilter = P3MKSpaceFilter(

src/torchpme/calculators/pme.py

@@ -47,8 +47,6 @@ class PMECalculator(Calculator):
         set to :obj:`False`, a "half" neighbor list is expected.
     :param prefactor: electrostatics prefactor; see :ref:`prefactors` for details and
         common values.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(
@@ -58,15 +56,11 @@ def __init__(
         interpolation_nodes: int = 4,
         full_neighbor_list: bool = False,
         prefactor: float = 1.0,
-        dtype: Optional[torch.dtype] = None,
-        device: Union[None, str, torch.device] = None,
     ):
         super().__init__(
             potential=potential,
             full_neighbor_list=full_neighbor_list,
             prefactor=prefactor,
-            dtype=dtype,
-            device=device,
         )
 
         if potential.smearing is None:
@@ -76,9 +70,12 @@ def __init__(
 
         self.mesh_spacing: float = mesh_spacing
 
+        self.register_buffer("cell", torch.eye(3))
+        ns_mesh = torch.ones(3, dtype=int, device=self.cell.device)
+
         self.kspace_filter: KSpaceFilter = KSpaceFilter(
-            cell=torch.eye(3, dtype=self.dtype, device=self.device),
-            ns_mesh=torch.ones(3, dtype=int, device=self.device),
+            cell=self.cell,
+            ns_mesh=ns_mesh,
             kernel=self.potential,
             fft_norm="backward",
             ifft_norm="forward",
@@ -87,8 +84,8 @@ def __init__(
         self.interpolation_nodes: int = interpolation_nodes
 
         self.mesh_interpolator: MeshInterpolator = MeshInterpolator(
-            cell=torch.eye(3, dtype=self.dtype, device=self.device),
-            ns_mesh=torch.ones(3, dtype=int, device=self.device),
+            cell=self.cell,
+            ns_mesh=ns_mesh,
             interpolation_nodes=self.interpolation_nodes,
             method="Lagrange",  # convention for classic PME
         )

src/torchpme/potentials/combined.py

@@ -27,8 +27,6 @@ class CombinedPotential(Potential):
     :param exclusion_radius: A length scale that defines a *local environment* within
         which the potential should be smoothly zeroed out, as it will be described by a
         separate model.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(

src/torchpme/potentials/coulomb.py

@@ -26,8 +26,6 @@ class CoulombPotential(Potential):
     :param exclusion_radius: A length scale that defines a *local environment* within
         which the potential should be smoothly zeroed out, as it will be described by a
         separate model.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(

src/torchpme/potentials/spline.py

@@ -42,8 +42,6 @@ class SplinePotential(Potential):
     :param exclusion_radius: A length scale that defines a *local environment* within
         which the potential should be smoothly zeroed out, as it will be described by a
         separate model.
-    :param dtype: type used for the internal buffers and parameters
-    :param device: device used for the internal buffers and parameters
     """
 
     def __init__(