some minor cleanup

lab-cosmo · Jan 19, 2025 · 7b36cf1 · 7b36cf1
1 parent 0d335c7
commit 7b36cf1
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Showing 4 changed files with 5 additions and 11 deletions.
diff --git a/src/torchpme/calculators/calculator.py b/src/torchpme/calculators/calculator.py
@@ -40,9 +40,9 @@ def __init__(
     ):
         super().__init__()
 
-        assert isinstance(potential, Potential), (
-            f"Potential must be an instance of Potential, got {type(potential)}"
-        )
+        assert isinstance(
+            potential, Potential
+        ), f"Potential must be an instance of Potential, got {type(potential)}"
 
         self.device = "cpu" if device is None else device
         self.dtype = torch.get_default_dtype() if dtype is None else dtype

diff --git a/src/torchpme/tuning/ewald.py b/src/torchpme/tuning/ewald.py
@@ -7,8 +7,6 @@
 from ..utils import _validate_parameters
 from .tuner import GridSearchTuner, TuningErrorBounds
 
-TWO_PI = 2 * math.pi
-
 
 def tune_ewald(
     charges: torch.Tensor,
@@ -162,8 +160,8 @@ def err_kspace(
         return (
             self.prefac**0.5
             / smearing
-            / torch.sqrt(TWO_PI**2 * self.volume / (lr_wavelength) ** 0.5)
-            * torch.exp(-(TWO_PI**2) * smearing**2 / (lr_wavelength))
+            / torch.sqrt((2 * torch.pi) ** 2 * self.volume / (lr_wavelength) ** 0.5)
+            * torch.exp(-((2 * torch.pi) ** 2) * smearing**2 / (lr_wavelength))
         )
 
     def err_rspace(self, smearing: torch.Tensor, cutoff: torch.Tensor) -> torch.Tensor:

diff --git a/src/torchpme/tuning/p3m.py b/src/torchpme/tuning/p3m.py
@@ -8,8 +8,6 @@
 from ..utils import _validate_parameters
 from .tuner import GridSearchTuner, TuningErrorBounds
 
-TWO_PI = 2 * math.pi
-
 # Coefficients for the P3M Fourier error,
 # see Table II of http://dx.doi.org/10.1063/1.477415
 A_COEF = [

diff --git a/src/torchpme/tuning/pme.py b/src/torchpme/tuning/pme.py
@@ -8,8 +8,6 @@
 from ..utils import _validate_parameters
 from .tuner import GridSearchTuner, TuningErrorBounds
 
-TWO_PI = 2 * math.pi
-
 
 def tune_pme(
     charges: torch.Tensor,