From d55c9a0ed8f4c9e6667e79fe6aaebb4a90e89be4 Mon Sep 17 00:00:00 2001
From: Philip Loche <ploche@physik.fu-berlin.de>
Date: Fri, 17 Jan 2025 10:36:24 +0100
Subject: [PATCH] some minor cleanup

---
 src/torchpme/calculators/calculator.py | 6 +++---
 src/torchpme/tuning/ewald.py           | 6 ++----
 src/torchpme/tuning/p3m.py             | 2 --
 src/torchpme/tuning/pme.py             | 2 --
 4 files changed, 5 insertions(+), 11 deletions(-)

diff --git a/src/torchpme/calculators/calculator.py b/src/torchpme/calculators/calculator.py
index 627283e5..4c8798a9 100644
--- 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
index c4fe039d..dbc70814 100644
--- 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
index 54df212e..4f2eb4f7 100644
--- 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
index b78bf2da..dda3d210 100644
--- 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,