Fix incorrect ordering of the ase cell (#306)

SSAGESLabs · Mar 20, 2024 · 2da7c79 · 2da7c79
2 parents d03cacd + 3172024
commit 2da7c79
Showing 1 changed file with 1 addition and 4 deletions.
diff --git a/pysages/backends/ase.py b/pysages/backends/ase.py
@@ -108,10 +108,7 @@ def take_snapshot(simulation, forces=None):
     masses = np.asarray(atoms.get_masses()).reshape(-1, 1)
     vel_mass = (momenta, masses)
 
-    a = atoms.cell[0]
-    b = atoms.cell[1]
-    c = atoms.cell[2]
-    H = ((a[0], b[0], c[0]), (a[1], b[1], c[1]), (a[2], b[2], c[2]))
+    H = (*atoms.cell,)
     origin = (0.0, 0.0, 0.0)
     dt = simulation.dt