update test data to reflect emmet schema changes

Author: esoteric-ephemera

src/atomate2/common/jobs/approx_neb.py

@@ -160,6 +160,9 @@ def collate_results(
 
         hop_dict[combo_name] = NebResult(
             images=[calc["structure"] for calc in hop if calc["structure"] is not None],
+            image_indices=[
+                idx for idx, calc in enumerate(hop) if calc["structure"] is not None
+            ],
             initial_images=[
                 calc["initial_structure"]
                 for calc in hop
@@ -548,6 +551,9 @@ def collate_images_single_hop(
 
     return NebResult(
         images=[calc["structure"] for calc in calcs if calc["structure"] is not None],
+        image_indices=[
+            idx for idx, calc in enumerate(calcs) if calc["structure"] is not None
+        ],
         initial_images=[
             calc["initial_structure"]
             for calc in calcs

tests/test_data/vasp/ApproxNEB/collate_results.json.gz

@@ -113,6 +113,10 @@ def test_approx_neb_flow(mock_vasp, clean_dir, vasp_test_dir):
         for idx, energy in enumerate(ref_hop.energies)
     )
 
+    from monty.serialization import dumpfn
+
+    dumpfn(output["collate_results"], "/Users/aaronkaplan/Desktop/temp_aneb.json.gz")
+
     assert all(
         getattr(output["collate_results"], f"{direction}_barriers")[k]
         == pytest.approx(getattr(ref_results, f"{direction}_barriers")[k])