Do not use transpose in ASE calculator

lab-cosmo · Jul 5, 2024 · 6fedf15 · 6fedf15
1 parent b7c42f0
commit 6fedf15
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/python/metatensor-torch/metatensor/torch/atomistic/ase_calculator.py b/python/metatensor-torch/metatensor/torch/atomistic/ase_calculator.py
@@ -536,7 +536,7 @@ def _full_3x3_to_voigt_6_stress(stress):
  Re-implementation of ``ase.stress.full_3x3_to_voigt_6_stress`` which does not do the
  stress symmetrization correctly (they do ``(stress[1, 2] + stress[1, 2]) / 2.0``)
  """
- return np.transpose(
+ return np.array(
  [
  stress[0, 0],
  stress[1, 1],