Examples and lint

examples/01-charges-example.py

@@ -73,7 +73,6 @@
     cutoff=cutoff,
     neighbor_indices=neighbor_indices,
     neighbor_distances=neighbor_distances,
-    dtype=dtype,
 )
 
 # %%
@@ -103,9 +102,9 @@
 # will be used to *compute* the potential energy of the system.
 
 calculator = torchpme.PMECalculator(
-    torchpme.CoulombPotential(smearing=smearing, dtype=dtype), dtype=dtype, **pme_params
+    torchpme.CoulombPotential(smearing=smearing), **pme_params
 )
-
+calculator.to(dtype=dtype)
 # %%
 #
 # Single Charge Channel
@@ -207,9 +206,9 @@
 # creating a new calculator with the metatensor interface.
 
 calculator_metatensor = torchpme.metatensor.PMECalculator(
-    torchpme.CoulombPotential(smearing=smearing, dtype=dtype), dtype=dtype, **pme_params
+    torchpme.CoulombPotential(smearing=smearing), **pme_params
 )
-
+calculator_metatensor.to(dtype=dtype)
 # %%
 #
 # Computation with metatensor involves using Metatensor's :class:`System

examples/02-neighbor-lists-usage.py

@@ -110,7 +110,6 @@
     cutoff=cutoff,
     neighbor_indices=neighbor_indices,
     neighbor_distances=neighbor_distances,
-    dtype=dtype,
 )
 
 # %%
@@ -195,8 +194,7 @@ def distances(
 # compute the potential.
 
 pme = torchpme.PMECalculator(
-    potential=torchpme.CoulombPotential(smearing=smearing, dtype=dtype),
-    dtype=dtype,
+    potential=torchpme.CoulombPotential(smearing=smearing),
     **pme_params,
 )
 potential = pme(

examples/07-lode-demo.py

@@ -420,7 +420,7 @@ def __init__(self, potential: Potential, n_grid: int = 3):
         )
 
         # assumes a smooth exclusion region so sets the integration cutoff to half that
-        nodes, weights = get_full_grid(n_grid, potential.exclusion_radius.item() / 2)
+        nodes, weights = get_full_grid(n_grid, potential.exclusion_radius / 2)
 
         # these are the "stencils" used to project the potential
         # on an atom-centered basis. NB: weights might also be incorporated

examples/08-combined-potential.py

@@ -67,10 +67,12 @@
 # evaluation, and so one has to set it also for the combined potential, even if it is
 # not used explicitly in the evaluation of the combination.
 
-pot_1 = InversePowerLawPotential(exponent=1, smearing=smearing, dtype=dtype)
-pot_2 = InversePowerLawPotential(exponent=2, smearing=smearing, dtype=dtype)
-
-potential = CombinedPotential(potentials=[pot_1, pot_2], smearing=smearing, dtype=dtype)
+pot_1 = InversePowerLawPotential(exponent=1, smearing=smearing)
+pot_2 = InversePowerLawPotential(exponent=2, smearing=smearing)
+pot_1 = pot_1.to(dtype=dtype)
+pot_2 = pot_2.to(dtype=dtype)
+potential = CombinedPotential(potentials=[pot_1, pot_2], smearing=smearing)
+potential = potential.to(dtype=dtype)
 
 # Note also that :class:`CombinedPotential` can be used with any combination of
 # potentials, as long they are all either direct or range separated. For instance, one
@@ -156,9 +158,9 @@
 # much bigger system.
 
 calculator = EwaldCalculator(
-    potential=potential, lr_wavelength=lr_wavelength, prefactor=eV_A, dtype=dtype
+    potential=potential, lr_wavelength=lr_wavelength, prefactor=eV_A
 )
-
+calculator.to(dtype=dtype)
 
 # %%
 #

examples/10-tuning.py

@@ -120,12 +120,10 @@
 pme_params = {"mesh_spacing": 1.0, "interpolation_nodes": 4}
 
 pme = torchpme.PMECalculator(
-    potential=torchpme.CoulombPotential(smearing=smearing, device=device, dtype=dtype),
-    device=device,
-    dtype=dtype,
+    potential=torchpme.CoulombPotential(smearing=smearing),
     **pme_params,  # type: ignore[arg-type]
 )
-
+pme.to(device=device, dtype=dtype)
 # %%
 # Run the calculator
 # ~~~~~~~~~~~~~~~~~~
@@ -170,8 +168,6 @@
     neighbor_indices=neighbor_indices,
     neighbor_distances=neighbor_distances,
     run_backward=True,
-    device=device,
-    dtype=dtype,
 )
 estimated_timing = timings(pme)
 
@@ -220,14 +216,11 @@ def timed_madelung(cutoff, smearing, mesh_spacing, interpolation_nodes, device,
     )
 
     pme = torchpme.PMECalculator(
-        potential=torchpme.CoulombPotential(
-            smearing=smearing, device=device, dtype=dtype
-        ),
+        potential=torchpme.CoulombPotential(smearing=smearing),
         mesh_spacing=mesh_spacing,
         interpolation_nodes=interpolation_nodes,
-        device=device,
-        dtype=dtype,
     )
+    pme.to(device=device, dtype=dtype)
     potential = pme(
         charges=charges,
         cell=cell,
@@ -247,8 +240,6 @@ def timed_madelung(cutoff, smearing, mesh_spacing, interpolation_nodes, device,
         run_backward=True,
         n_warmup=1,
         n_repeat=4,
-        device=device,
-        dtype=dtype,
     )
     estimated_timing = timings(pme)
     return madelung, estimated_timing
@@ -457,8 +448,6 @@ def timed_madelung(cutoff, smearing, mesh_spacing, interpolation_nodes, device,
     cutoff=5.0,
     neighbor_indices=neighbor_indices,
     neighbor_distances=neighbor_distances,
-    device=device,
-    dtype=dtype,
 )
 
 print(
@@ -492,8 +481,6 @@ def timed_madelung(cutoff, smearing, mesh_spacing, interpolation_nodes, device,
         cutoff=cutoff,
         neighbor_indices=filter_indices,
         neighbor_distances=filter_distances,
-        device=device,
-        dtype=dtype,
     )
     timings_grid.append(timing)
 

examples/basic-usage.py

@@ -146,7 +146,8 @@
 # contains all the necessary functions (such as those defining the short-range and
 # long-range splits) for this potential and makes them useable in the rest of the code.
 
-potential = CoulombPotential(smearing=smearing, device=device, dtype=dtype)
+potential = CoulombPotential(smearing=smearing)
+potential.to(device=device, dtype=dtype)
 
 # %%
 #
@@ -193,10 +194,8 @@
 # Since our structure is relatively small, we use the :class:`EwaldCalculator`.
 # We start by the initialization of the class.
 
-calculator = EwaldCalculator(
-    potential=potential, lr_wavelength=lr_wavelength, device=device, dtype=dtype
-)
-
+calculator = EwaldCalculator(potential=potential, lr_wavelength=lr_wavelength)
+calculator.to(device=device, dtype=dtype)
 # %%
 #
 # Compute Energy

src/torchpme/calculators/p3m.py

@@ -64,6 +64,11 @@ def __init__(
             prefactor=prefactor,
         )
 
+        if potential.smearing is None:
+            raise ValueError(
+                "Must specify smearing to use a potential with P3MCalculator"
+            )
+
         cell = torch.eye(
             3,
             device=self.potential.smearing.device,

src/torchpme/calculators/pme.py

@@ -63,7 +63,7 @@ def __init__(
 
         if potential.smearing is None:
             raise ValueError(
-                "Must specify smearing to use a potential with EwaldCalculator"
+                "Must specify smearing to use a potential with PMECalculator"
             )
 
         self.mesh_spacing: float = mesh_spacing