tested structure grouping builder

materialsproject · Feb 4, 2021 · 11de9c2 · 11de9c2
1 parent 03c9d16
commit 11de9c2
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Showing 2 changed files with 6 additions and 5 deletions.
diff --git a/emmet-builders/emmet/builders/materials/electrodes.py b/emmet-builders/emmet/builders/materials/electrodes.py
@@ -305,14 +305,14 @@ def _remove_targets(self, rm_ids):
 #
 #         def modify_item(item):
 #             self.logger.debug(
-#                 f"Looking for {len(item['grouped_task_ids'])} task_ids in the Thermo DB."
+#                 f"Looking for {len(item['grouped_ids'])} task_ids in the Thermo DB."
 #             )
 #             with self.thermo as store:
 #                 thermo_docs = [
 #                     *store.query(
 #                         {
 #                             "$and": [
-#                                 {"task_id": {"$in": item["grouped_task_ids"]}},
+#                                 {"task_id": {"$in": item["grouped_ids"]}},
 #                                 {"_sbxn": {"$in": ["core"]}},
 #                             ]
 #                         },

diff --git a/emmet-core/emmet/core/structure_group.py b/emmet-core/emmet/core/structure_group.py
@@ -23,10 +23,10 @@ def generic_groupby(list_in, comp=operator.eq) -> List[int]:
     Returns:
         [int] list of labels for the input list
     """
-    list_out = [None] * len(list_in)
+    list_out = [-1] * len(list_in)
     label_num = 0
     for i1, ls1 in enumerate(list_out):
-        if ls1 is not None:
+        if ls1 != -1:
             continue
         list_out[i1] = label_num
         for i2, ls2 in list(enumerate(list_out))[i1 + 1 :]:
@@ -57,7 +57,8 @@ class StructureGroupDoc(BaseModel):
     structure_matched: bool = Field(
         None,
         description="True if the structure matching was performed to group theses entries together."
-        "This is False for groups that contain all the left over entries like the ones that only contain the ignored species.",
+        "This is False for groups that contain all the left over entries like the ones that only "
+        "contain the ignored species.",
     )
 
     has_distinct_compositions: bool = Field(