From 80e8d635b6d88a671372e098f588cacf1b488a36 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 25 Jun 2018 23:07:36 -0400 Subject: [PATCH] modofocations to main test --- rmgpy/cantherm/mainTest.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/rmgpy/cantherm/mainTest.py b/rmgpy/cantherm/mainTest.py index fee6e92ed31..8e6a29f2db5 100644 --- 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 @@ -104,7 +103,7 @@ 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') @@ -112,8 +111,8 @@ def test_load_species_from_database_file(self): 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')