src/mdevaluate/extra/free_energy_landscape.py

@@ -80,7 +80,10 @@ def occupation_matrix(
     bins = [x_bins, y_bins, z_bins]
     # Trajectory is split for parallel computing
     size = math.ceil(len(frame_indices) / nodes)
-    indices = [frame_indices[i : i + size] for i in range(0, len(frame_indices), size)]
+    indices = [
+        np.arange(len(frame_indices))[i : i + size]
+        for i in range(0, len(frame_indices), size)
+    ]
     pool = mp.Pool(nodes)
     results = pool.map(
         partial(_calc_histogram, trajectory=trajectory, bins=bins), indices

test/test_free_energy_landscape.py

@@ -13,7 +13,19 @@ def trajectory(request):
 
 
 def test_get_fel(trajectory):
-    test_array = np.array([210., 214., 209., 192., 200., 193., 230., 218., 266.])
+    test_array = np.array(
+        [
+            184.4909136,
+            233.79320471,
+            223.12003988,
+            228.49746397,
+            200.5626769,
+            212.82484221,
+            165.10818396,
+            170.74123681,
+            175.86672931,
+        ]
+    )
 
     OW = trajectory.subset(atom_name="OW")
     box = trajectory[0].box