Fix ewald doctest again and remove unused members

lab-cosmo · Jan 7, 2025 · e5644b4 · e5644b4
1 parent 33c9705
commit e5644b4
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Showing 2 changed files with 4 additions and 7 deletions.
diff --git a/src/torchpme/utils/tuning/ewald.py b/src/torchpme/utils/tuning/ewald.py
@@ -167,7 +167,7 @@ def tune_ewald(
     -------
     >>> import torch
     >>> positions = torch.tensor(
-    ...     [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], dtype=torch.float64
+    ...     [[0.0, 0.0, 0.0], [0.4, 0.4, 0.4]], dtype=torch.float64
     ... )
     >>> charges = torch.tensor([[1.0], [-1.0]], dtype=torch.float64)
     >>> cell = torch.eye(3, dtype=torch.float64)
@@ -181,7 +181,7 @@ def tune_ewald(
     1.7140874893066034
 
     >>> print(parameter)
-    {'lr_wavelength': 0.5}
+    {'lr_wavelength': 0.25}
 
     >>> print(cutoff)
     4.4

diff --git a/src/torchpme/utils/tuning/grid_search.py b/src/torchpme/utils/tuning/grid_search.py
@@ -53,15 +53,12 @@ def __init__(
         neighbor_distances: Optional[torch.Tensor] = None,
     ):
         self._validate_parameters(charges, cell, positions, exponent)
-        self.charges = charges
         self.cell = cell
-        self.positions = positions
         self.cutoff = cutoff
         self.exponent = exponent
-        self.dtype = charges.dtype
-        self.device = charges.device
-        self.err_func = self.ErrorBounds(charges, cell, positions)
+
         self._cell_dimensions = torch.linalg.norm(cell, dim=1)
+        self.err_func = self.ErrorBounds(charges, cell, positions)
         self.time_func = self.Timings(
             charges,
             cell,