modofocations to main test

ReactionMechanismGenerator · Jun 26, 2018 · 80e8d63 · 80e8d63
1 parent bb8e1eb
commit 80e8d63
Showing 1 changed file with 3 additions and 4 deletions.
diff --git a/rmgpy/cantherm/mainTest.py b/rmgpy/cantherm/mainTest.py
@@ -34,7 +34,6 @@
 
 from rmgpy.cantherm.statmech import StatMechJob
 from rmgpy.cantherm.thermo import ThermoJob
-from rmgpy.cantherm.input import load_species_from_database_file
 
 from rmgpy.statmech.conformer import Conformer
 from rmgpy.statmech.vibration import HarmonicOscillator
@@ -104,16 +103,16 @@ def setUpClass(self):
 
     def test_load_species_from_database_file(self):
         # 1. Read a .yml file
-        load_species_from_database_file(self.job1)
+        self.job1.load_species_from_database_file()
         self.assertEquals(self.job1.species.conformer.E0.value_si, 115143.0)
         self.assertEquals(self.job1.species.molecule[0].toInChI(), 'InChI=1S/HO2S/c1-2-3/h3H')
         self.assertEquals(self.job1.species.molecule[0].toSMILES(), '[O]OS')
         self.assertAlmostEquals(self.job1.species.conformer.modes[2].frequencies.value_si[0], 266.165)
 
     def test_save_species_to_database_file(self):
         # 2. Save a .yml file, then read it
-        self.job2.save_species_to_database_file(path=self.base_path)
-        load_species_from_database_file(self.job3)
+        self.job2.cantherm_species.save_to_database_file(path=self.base_path)
+        self.job3.load_species_from_database_file()
         self.assertAlmostEquals(self.job3.species.conformer.E0.value_si, -30468.400)
         self.assertEquals(self.job3.species.molecule[0].toInChIKey(), 'RWSOTUBLDIXVET-UHFFFAOYSA-N')
         self.assertEquals(self.job3.species.molecule[0].toSMILES(), 'S')