Fixes

dftd4 · Nov 26, 2023 · 898a876 · 898a876
1 parent 346af9a
commit 898a876
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Showing 3 changed files with 6 additions and 3 deletions.
diff --git a/src/tad_dftd4/charges.py b/src/tad_dftd4/charges.py
@@ -93,8 +93,6 @@ def __init__(
         self.eta = eta
         self.rad = rad
 
-        print(self.device)
-        print(self.chi.device)
         if any(
             tensor.device != self.device
             for tensor in (self.chi, self.kcn, self.eta, self.rad)

diff --git a/test/conftest.py b/test/conftest.py
@@ -18,6 +18,7 @@
 """
 Setup for pytest.
 """
+from __future__ import annotations
 
 import pytest
 import torch

diff --git a/test/test_charge/test_charges.py b/test/test_charge/test_charges.py
@@ -31,6 +31,8 @@
 """
 from __future__ import annotations
 
+from math import sqrt
+
 import pytest
 import torch
 
@@ -45,7 +47,9 @@
 @pytest.mark.parametrize("dtype", [torch.float, torch.double])
 def test_single(dtype: torch.dtype):
     dd: DD = {"device": DEVICE, "dtype": dtype}
-    tol = torch.finfo(dtype).eps ** 0.5 * 10
+    tol = sqrt(torch.finfo(dtype).eps) * 10
+    print(tol)
+    print(sqrt(torch.finfo(dtype).eps) * 10)
 
     sample = samples["NH3-dimer"]
     numbers = sample["numbers"].to(DEVICE)