Merge pull request #327 from mir-group/bugfix/yu/single_atom_en

Single atom energy dict for issue #326
mir-group · Oct 25, 2022 · 10af764 · 10af764
2 parents f6e457f + 1adb753
commit 10af764
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/flare/scripts/otf_train.py b/flare/scripts/otf_train.py
@@ -285,6 +285,8 @@ def get_sgp_calc(flare_config):
             sae_dct
         ), "'single_atom_energies' should be the same length as 'species'"
         single_atom_energies = {i: sae_dct[i] for i in range(n_species)}
+    else:
+        single_atom_energies = {i: 0 for i in range(n_species)}
 
     sgp = SGP_Wrapper(
         kernels=kernels,