transpose matrix (materialsproject#872)

JaGeo · Jun 4, 2024 · 8016942 · 8016942
1 parent 760e537
commit 8016942
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/src/atomate2/common/jobs/phonons.py b/src/atomate2/common/jobs/phonons.py
@@ -101,7 +101,8 @@ def get_supercell_size(
             )
             transformation.apply_transformation(structure=structure)
 
-    return transformation.transformation_matrix.tolist()
+    # matrix from pymatgen has to be transposed
+    return transformation.transformation_matrix.transpose().tolist()
 
 
 @job(data=[Structure])