diff --git a/nomad/normalizing/normalizer.py b/nomad/normalizing/normalizer.py index db4b0df3eefd2894207a90001f37729302cad2a3..bbd76b3fd57082ecba4d54e816f900c7e6ba5b05 100644 --- a/nomad/normalizing/normalizer.py +++ b/nomad/normalizing/normalizer.py @@ -88,8 +88,11 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta): pass def __representative_system(self): - """Used to select a representative system for this entry.""" + """Used to select a representative system for this entry. + Attempt to find a single section_system that is representative for the + entry. The selection depends on the type of calculation. + """ system_idx = None # Try to find a frame sequence, only first found is considered diff --git a/tests/test_normalizing.py b/tests/test_normalizing.py index 44ce8261e856c9f35ea800206859a23cdbfc9cbd..a80aa868d04dc3b187a0b732b223f182cd13dfa1 100644 --- a/tests/test_normalizing.py +++ b/tests/test_normalizing.py @@ -262,7 +262,8 @@ def test_representative_systems(single_point, molecular_dynamics, geometry_optim scc = backend["section_single_configuration_calculation"][scc_idx] repr_system_idx = scc["single_configuration_calculation_to_system_ref"] - # Check that only the representative system has been marded as such + # Check that only the representative system has been labels with + # "is_representative" for i, system in enumerate(backend["section_system"]): if i == repr_system_idx: assert system["is_representative"] is True