update fit validation method

pyiron · Nov 2, 2023 · dbb1ced · dbb1ced
1 parent 7e0cfdf
commit dbb1ced
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/tests/test_evcurve_siesta.py b/tests/test_evcurve_siesta.py
@@ -19,14 +19,14 @@
 
 def validate_fitdict(fit_dict):
     lst = [
-        fit_dict['b_prime_eq'] > 3.0,
-        fit_dict['b_prime_eq'] < 9.0,
-        fit_dict['bulkmodul_eq'] > 52,
-        fit_dict['bulkmodul_eq'] < 60,
-        fit_dict['energy_eq'] > -2148.2,
-        fit_dict['energy_eq'] < -2148.1,
-        fit_dict['volume_eq'] > 70,
-        fit_dict['volume_eq'] < 71,
+        fit_dict['b_prime_eq'] > 14.0,
+        fit_dict['b_prime_eq'] < 15.0,
+        fit_dict['bulkmodul_eq'] > 42,
+        fit_dict['bulkmodul_eq'] < 44,
+        fit_dict['energy_eq'] > -281.0,
+        fit_dict['energy_eq'] < -280.9,
+        fit_dict['volume_eq'] > 74,
+        fit_dict['volume_eq'] < 75,
     ]
     if not all(lst):
         print(fit_dict)