add property in prep for full sqs workflow

esoteric-ephemera · esoteric-ephemera · commit 0d5b6bdda3f7 · 2025-12-10T16:51:26.000-08:00
diff --git a/src/atomate2/common/schemas/transform.py b/src/atomate2/common/schemas/transform.py
@@ -63,3 +63,8 @@ class SQSTask(TransformTask):
         default=False,
         description="Whether the lowest possible SQS objective was attained.",
     )
+
+    @property
+    def all_structures(self) -> list[Structure]:
+        """Return all structures, not just the most optimal SQS structure."""
+        return [self.final_structure, *(self.sqs_structures or [])]

Original file line number	Diff line number	Diff line change
`@@ -63,3 +63,8 @@ class SQSTask(TransformTask):`
`63`	`63`	`default=False,`
`64`	`64`	`description="Whether the lowest possible SQS objective was attained.",`
`65`	`65`	`)`
	`66`	`+`
	`67`	`+ @property`
	`68`	`+ def all_structures(self) -> list[Structure]:`
	`69`	`+ """Return all structures, not just the most optimal SQS structure."""`
	`70`	`+ return [self.final_structure, *(self.sqs_structures or [])]`