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lab-cosmo · Jul 5, 2024 · 3ea577a · 3ea577a
1 parent 94e0973
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diff --git a/python/metatensor-torch/metatensor/torch/atomistic/openmm_force.py b/python/metatensor-torch/metatensor/torch/atomistic/openmm_force.py
@@ -68,6 +68,9 @@ def get_metatensor_force(
 
  model = load_atomistic_model(path, extensions_directory=extensions_directory)
 
+ # Print the model's metadata
+ print(model.metadata().print())
+
  # Get the atomic numbers of the ML region.
  all_atoms = list(topology.atoms())
  atomic_types = [atom.element.atomic_number for atom in all_atoms]

diff --git a/python/metatensor-torch/tests/atomistic/openmm_force.py b/python/metatensor-torch/tests/atomistic/openmm_force.py
@@ -102,8 +102,6 @@ def _check_against_ase(tmpdir, atoms):
  atoms.set_calculator(calculator)
  ase_forces = atoms.get_forces()
 
- print(openmm_forces)
- print(ase_forces)
  assert np.allclose(openmm_forces, ase_forces)