Fixed handling for nperiodic_dimensions = 0. #461

nomad/app_fastapi/optimade/elasticsearch.py

@@ -140,10 +140,7 @@ class ElasticsearchStructureCollection(EntryCollection):
         def include(key):
             return response_fields is None or (key in response_fields) or not key.startswith('_')
 
-        attrs = {
-            key: value
-            for key, value in entry.dft.optimade.m_to_dict().items()
-            if include(key)}
+        attrs = entry.dft.optimade.m_to_dict()
 
         if include('immutable_id'):
             attrs['immutable_id'] = calc_id
@@ -165,6 +162,8 @@ class ElasticsearchStructureCollection(EntryCollection):
         elif isinstance(dimension_types, list):
             attrs['nperiodic_dimensions'] = sum(dimension_types)
 
+        attrs = {key: value for key, value in attrs.items() if include(key)}
+
         if response_fields is not None:
             for request_field in response_fields:
                 if not request_field.startswith('_nmd_'):

nomad/normalizing/optimade.py

@@ -51,7 +51,9 @@ def transform_to_v1(entry: EntryMetadata) -> EntryMetadata:
     optimade.chemical_formula_hill = optimade_chemical_formula_hill(optimade.chemical_formula_hill)
     optimade.chemical_formula_descriptive = optimade.chemical_formula_hill
     dimension_types = optimade.dimension_types
-    if isinstance(dimension_types, int):
+    if dimension_types is None:
+        optimade.dimension_types = [0, 0, 0]
+    elif isinstance(dimension_types, int):
         optimade.dimension_types = [1] * dimension_types + [0] * (3 - dimension_types)
 
     return entry