corrected new metadata names in Interactions

nomad-coe · Nov 6, 2023 · aa724bd · aa724bd
1 parent d28f689
commit aa724bd
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Showing 4 changed files with 4 additions and 4 deletions.
diff --git a/atomisticparsers/gromacs/parser.py b/atomisticparsers/gromacs/parser.py
@@ -849,7 +849,7 @@ def parse_method(self):
             sec_interaction = sec_model.m_create(Interaction)
             interaction_indices = np.where(interaction_dict['type'] == interaction_type)[0]
             sec_interaction.type = interaction_type
-            sec_interaction.n_inter = len(interaction_indices)
+            sec_interaction.n_interactions = len(interaction_indices)
             sec_interaction.n_atoms
             n_atoms = interaction_dict.get('n_atoms')[interaction_indices][0]  # assuming the number of atoms per interaction type is fixed!
             for key, val in interaction_dict.items():

diff --git a/atomisticparsers/lammps/parser.py b/atomisticparsers/lammps/parser.py
@@ -1125,7 +1125,7 @@ def parse_method(self):
             sec_interaction = sec_model.m_create(Interaction)
             interaction_indices = np.where(interaction_dict['type'] == interaction_type)[0]
             sec_interaction.type = interaction_type
-            sec_interaction.n_inter = len(interaction_indices)
+            sec_interaction.n_interactions = len(interaction_indices)
             sec_interaction.n_atoms
             n_atoms = interaction_dict.get('n_atoms')[interaction_indices][0]  # assuming the number of atoms per interaction type is fixed!
             for key, val in interaction_dict.items():

diff --git a/tests/test_gromacsparser.py b/tests/test_gromacsparser.py
@@ -105,7 +105,7 @@ def test_md_verbose(parser):
     assert len(sec_method) == 1
     assert len(sec_method[0].force_field.model[0].contributions) == 8
     assert sec_method[0].force_field.model[0].contributions[6].type == 'bond'
-    assert sec_method[0].force_field.model[0].contributions[6].n_inter == 1017
+    assert sec_method[0].force_field.model[0].contributions[6].n_interactions == 1017
     assert sec_method[0].force_field.model[0].contributions[6].n_atoms == 2
     assert sec_method[0].force_field.model[0].contributions[6].atom_labels[10][0] == 'C'
     assert sec_method[0].force_field.model[0].contributions[6].atom_indices[100][1] == 141

diff --git a/tests/test_lammpsparser.py b/tests/test_lammpsparser.py
@@ -57,7 +57,7 @@ def test_nvt(parser):
     sec_method = sec_run.method[0]
     assert len(sec_method.force_field.model[0].contributions) == 3
     assert sec_method.force_field.model[0].contributions[1].type == 'bond'
-    assert sec_method.force_field.model[0].contributions[1].n_inter == 666
+    assert sec_method.force_field.model[0].contributions[1].n_interactions == 666
     assert sec_method.force_field.model[0].contributions[1].n_atoms == 2
     assert sec_method.force_field.model[0].contributions[1].atom_indices[100][1] == 103
     assert sec_method.force_field.model[0].contributions[1].parameters[200] == approx(1.1147454117684314)