ensure perfect_match in mcsqs is parsed appropriately

Author: esoteric-ephemera

src/atomate2/common/jobs/transform.py

@@ -178,11 +178,25 @@ def make(  # type: ignore[override]
             if len(list(os.scandir(mcsqs_dir))) == 0:
                 mcsqs_dir.unlink()
 
+        # For MCSQS, check whether the `perfect_match` was found
+        # otherwise, SQSTask will throw a validation error
+        found_perfect_match = False
+        if (
+            isinstance(best_objective, str)
+            and best_objective.lower() == "perfect_match"
+        ):
+            best_objective = None
+            found_perfect_match = True
+
         sqs_structures = None
         sqs_scores = None
         if isinstance(sqs_structs, list) and len(sqs_structs) > 1:
             sqs_structures = [entry["structure"] for entry in sqs_structs[1:]]
             sqs_scores = [entry["objective_function"] for entry in sqs_structs[1:]]
+            for i, score in enumerate(sqs_scores):
+                if isinstance(score, str) and score.lower() == "perfect_match":
+                    sqs_scores[i] = None
+                    found_perfect_match = True
 
         return SQSTask(
             transformation=self.transformation,
@@ -192,4 +206,5 @@ def make(  # type: ignore[override]
             sqs_structures=sqs_structures,
             sqs_scores=sqs_scores,
             sqs_method=self.transformation.sqs_method,
+            found_perfect_match=found_perfect_match,
         )

src/atomate2/common/schemas/transform.py

@@ -43,15 +43,23 @@ class SQSTask(TransformTask):
         None,
         description=(
             "The minimum value of the SQS obejective function, "
-            "corresponding to the structure in `final_structure`"
+            "corresponding to the structure in `final_structure`."
+            "If None, but `found_perfect_match` is True, then the "
+            "ideal SQS structure was found."
         ),
     )
     sqs_structures: list[Structure] | None = Field(
         None, description="A list of other good SQS candidates."
     )
-    sqs_scores: list[float] | None = Field(
+    sqs_scores: list[float | None] | None = Field(
         None,
         description=(
-            "The objective function values for the structures in `sqs_structures`"
+            "The objective function values for the structures in `sqs_structures`."
+            "If any value is `None` and `found_perfect_match` is True, then the "
+            "ideal SQS structure was found."
         ),
     )
+    found_perfect_match: bool = Field(
+        default=False,
+        description="Whether the lowest possible SQS objective was attained.",
+    )