Fix schema

nomad-coe · Apr 29, 2024 · 85a6792 · 85a6792
1 parent 1b7128c
commit 85a6792
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/runschema/method.py b/runschema/method.py
@@ -1472,7 +1472,7 @@ class Interaction(MSection):
     )
 
     atom_labels = Quantity(
-        type=str,
+        type=np.str_,
         shape=['n_interactions', 'n_atoms'],
         description="""
         Labels of the atoms described by the interaction. Can be a list of lists for interaction groupings.
@@ -1481,7 +1481,7 @@ class Interaction(MSection):
 
     atom_indices = Quantity(
         type=np.int32,
-        shape=[],
+        shape=['n_interactions', 'n_atoms'],
         description="""
         Indices of the atoms in the system described by the interaction. Can be a list of lists for interaction groupings.
         """,

diff --git a/runschema/system.py b/runschema/system.py
@@ -105,7 +105,7 @@ class AtomsGroup(MSection):
 
     bond_list = Quantity(
         type=np.int32,
-        shape=[],
+        shape=['*', 2],
         description="""
         List of pairs of atom indices corresponding to bonds (e.g., as defined by a force field) within this atoms_group.
         """,
@@ -271,7 +271,7 @@ class Atoms(MSection):
 
     bond_list = Quantity(
         type=np.int32,
-        shape=[],
+        shape=['*', 2],
         description="""
         List of pairs of atom indices corresponding to bonds (e.g., as defined by a force field) within the entire system.
         """,