more debugging

pyiron · Nov 29, 2023 · b665e80 · b665e80
1 parent 4beafd1
commit b665e80
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/tests/test_evcurve_abinit.py b/tests/test_evcurve_abinit.py
@@ -17,8 +17,8 @@
 
 def validate_fitdict(fit_dict):
     lst = [
-        fit_dict['bulkmodul_eq'] > 100,
-        fit_dict['bulkmodul_eq'] < 110,
+        fit_dict['bulkmodul_eq'] > 120,
+        fit_dict['bulkmodul_eq'] < 130,
         fit_dict['energy_eq'] > -227,
         fit_dict['energy_eq'] < -226,
         fit_dict['volume_eq'] > 66,
@@ -57,7 +57,7 @@ def test_calc_evcurve(self):
         )
         fit_dict = workflow.analyse_structures(output_dict=result_dict)
         temperatures_ev, volumes_ev = workflow.get_thermal_expansion(output_dict=result_dict, temperatures=[100, 1000])
+        print(result_dict, temperatures_ev, volumes_ev)
         self.assertTrue(all(validate_fitdict(fit_dict=fit_dict)))
         self.assertEqual(len(temperatures_ev), 2)
         self.assertEqual(len(volumes_ev), 2)
-        print(result_dict, temperatures_ev, volumes_ev)