Merge pull request #108 from TheoChem-VU/107-setting-relativistic-tre…

…atment-to-none-crashes-reading-of-the-calculation Added the case of ioprel eq 0
TheoChem-VU · Feb 2, 2024 · cd362c5 · cd362c5
2 parents f62837b + acc24db
commit cd362c5
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/tcutility/results/adf.py b/src/tcutility/results/adf.py
@@ -49,6 +49,7 @@ def get_calc_settings(info: Result) -> Result:
     reader_adf = cache.get(info.files["adf.rkf"])
 
     relativistic_type_map = {
+        0: 'None',
         1: 'scalar Pauli',
         3: 'scalar ZORA',  # scalar ZORA + MAPA
         4: 'scalar ZORA + full pot.',