Merge pull request #355 from ProodjePindakaas/patch-2

Update FakeDFT to only import relevant frame
mir-group · Jul 11, 2023 · 3aaf8b9 · 3aaf8b9
2 parents af8be62 + 3bb994b
commit 3aaf8b9
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/flare/md/fake.py b/flare/md/fake.py
@@ -164,8 +164,7 @@ def calculate(
 
         step = atoms.info.get("step", 0)
 
-        fake_trajectory = read("All_Data.xyz", index=":", format="extxyz")
-        fake_frame = fake_trajectory[step]
+        fake_frame = read("All_Data.xyz", index=step, format="extxyz")
         assert np.allclose(atoms.positions, fake_frame.positions), (
             atoms.positions[0],
             fake_frame.positions[0],