Added some tests for the equilibrium solvers

test/python/runTests.py

@@ -5,10 +5,13 @@ This script gathers all the tests defined in all of the test<foo>.py
 files, runs them, and prints a report.
 """
 import sys
+import os
 import unittest
 
 import Cantera
 
+Cantera.addDirectory(os.path.join(os.path.split(os.getcwd())[0], 'data'))
+
 if __name__ == '__main__':
     print '\n* INFO: using Cantera module found at this location:'
     print '*     ', repr(Cantera.__file__), '\n'
@@ -17,6 +20,7 @@ if __name__ == '__main__':
     loader = unittest.TestLoader()
     runner = unittest.TextTestRunner(verbosity=2)
     suite = loader.loadTestsFromName('testSolution')
+    suite.addTests(loader.loadTestsFromName('testEquilibrium'))
     suite.addTests(loader.loadTestsFromName('testReactors'))
 
     results = runner.run(suite)

test/python/testEquilibrium.py

@@ -0,0 +1,80 @@
+from __future__ import division
+
+import unittest
+
+import numpy as np
+
+import Cantera as ct
+
+class EquilTestCases(object):
+    def __init__(self, solver):
+        self.solver = solver
+
+    """
+    Test the ChemEquil equilibrium solver
+    """
+    def check(self, gas, **moles):
+        nTotal = sum(moles.values())
+        for name,X in moles.iteritems():
+            self.assertAlmostEqual(gas.moleFraction(name), X/nTotal)
+
+    def test_equil_complete_stoichiometric(self):
+        """
+        Equilibrium should correspond to complete combustion
+        """
+        gas = ct.importPhase('equilibrium.cti', 'complete')
+        gas.set(X='CH4:1.0, O2:2.0', T=298, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=0, H2O=2, CO2=1)
+
+    def test_equil_complete_lean(self):
+        """
+        Equilibrium should correspond to complete combustion (with excess O2)
+        CH4 + 3 O2 -> CO2 + 2 H2O + O2
+        """
+        gas = ct.importPhase('equilibrium.cti', 'complete')
+        gas.set(X='CH4:1.0, O2:3.0', T=298, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
+
+    def test_equil_incomplete_stoichiometric(self):
+        gas = ct.importPhase('equilibrium.cti', 'incomplete')
+        gas.set(X='CH4:1.0, O2:2.0', T=301, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=0, H2O=2, CO2=1)
+
+    def test_equil_incomplete_lean(self):
+        gas = ct.importPhase('equilibrium.cti', 'incomplete')
+        gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
+
+    def test_equil_gri_stoichiometric(self):
+        gas = ct.importPhase('gri30.xml')
+        gas.set(X='CH4:1.0, O2:2.0', T=301, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=0, H2O=2, CO2=1)
+
+    def test_equil_gri_lean(self):
+        gas = ct.importPhase('gri30.xml')
+        gas.set(X='CH4:1.0, O2:3.0', T=301, P=100000)
+        gas.equilibrate('TP', self.solver)
+        self.check(gas, CH4=0, O2=1, H2O=2, CO2=1)
+
+
+class ChemEquilTest(EquilTestCases, unittest.TestCase):
+    def __init__(self, *args, **kwargs):
+        EquilTestCases.__init__(self, 0)
+        unittest.TestCase.__init__(self, *args, **kwargs)
+
+
+class MultiphaseEquilTest(EquilTestCases, unittest.TestCase):
+    def __init__(self, *args, **kwargs):
+        EquilTestCases.__init__(self, 1)
+        unittest.TestCase.__init__(self, *args, **kwargs)
+
+
+class VCS_EquilTest(EquilTestCases, unittest.TestCase):
+    def __init__(self, *args, **kwargs):
+        EquilTestCases.__init__(self, 2)
+        unittest.TestCase.__init__(self, *args, **kwargs)