WIP: Added debugging print statements for alpha_range

libAtoms · Sep 26, 2023 · c5ba684 · c5ba684
1 parent 10aa552
commit c5ba684
Showing 1 changed file with 4 additions and 4 deletions.
diff --git a/scripts/fracture_mechanics/parallel_NCFlex.py b/scripts/fracture_mechanics/parallel_NCFlex.py
@@ -692,13 +692,13 @@ def main(K_range,alpha_range):
     closest_x = xpos[closest_y_mask&xmask]
 
     #sort these atoms and find the largest x gap
-
+    print('closest_x', closest_x)
     sorted_x = np.sort(closest_x)
-
+    print('sorted_x', sorted_x)
     diffs = np.diff(sorted_x)
-
+    print('diffs',diffs)
     alpha_period = np.sum(np.unique(np.round(np.diff(sorted_x),decimals=4)))
-
+    print('alpha_period',alpha_period)
     # setup the crack
     crk = CubicCrystalCrack(parameter('crack_surface'),
                     parameter('crack_front'),