Merge branch 'develop' into 130-atom-centered-basis-set

nomad-coe · Nov 19, 2024 · c12adac · c12adac
2 parents 62de243 + 50154d5
commit c12adac
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Showing 2 changed files with 8 additions and 6 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -40,12 +40,13 @@ dependencies = [
 
 [project.optional-dependencies]
 dev = [
-    "mypy==1.0.1",
-    "ruff",
-    "pytest",
-    "pytest-timeout",
-    "pytest-cov",
-    "structlog",
+    'mypy==1.0.1',
+    'pytest>= 5.3.0, <8',
+    'pytest-timeout>=1.4.2',
+    'pytest-cov>=2.7.1',
+    'ruff>=0.6',
+    'structlog>=1.0',
+    'typing-extensions>=4.12',
 ]
 
 [tool.uv]

diff --git a/src/nomad_simulations/schema_packages/model_system.py b/src/nomad_simulations/schema_packages/model_system.py
@@ -1082,6 +1082,7 @@ class ModelSystem(System):
     # TODO improve description and add an example using the case in atom_indices
     bond_list = Quantity(
         type=np.int32,
+        shape=['*', 2],
         description="""
         List of pairs of atom indices corresponding to bonds (e.g., as defined by a force field)
         within this atoms_group.