add energy ranges to pathway result

materialsproject · Feb 25, 2025 · 9f8e5d5 · 9f8e5d5
1 parent 18c18ae
commit 9f8e5d5
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/emmet-core/emmet/core/neb.py b/emmet-core/emmet/core/neb.py
@@ -517,3 +517,11 @@ def max_barriers(self) -> dict[str, float]:
             idx: max(self.forward_barriers[idx], self.reverse_barriers[idx])
             for idx in self.forward_barriers
         }
+
+    @property
+    def barrier_ranges(self) -> dict[str,float | None]:
+        """Retrieve the max minus min computed energy along each hop."""
+        return {
+            idx : neb_calc.barrier_energy_range
+            for idx, neb_calc in self.hops.items()
+        }