Now trying the neb nn rgd1 path for energy profiles and the barrier e…

…rror analysis.
kumaranu · Apr 17, 2024 · 7ddf57c · 7ddf57c
1 parent 31a0b20
commit 7ddf57c
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/check_graph_iso.py b/src/check_graph_iso.py
@@ -137,7 +137,7 @@ def check_graph_iso(
 
 if __name__ == '__main__':
     # ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_nn_inputs'
-    ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_nn_inputs1'
-    # ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_rgd1_inputs'
+    # ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_nn_inputs1'
+    ref_dir = '/global/cfs/cdirs/m2834/kumaranu/neb_rgd1_inputs'
     # ref_dir = '/home/kumaranu/Downloads/neb_nn_inputs'
     check_graph_iso(ref_dir)