class TestMain(unittest.TestCase):
def setUp(self):
self.dir_name = 'temp_dir_for_testing'
os.chdir(originalPath)
os.mkdir(self.dir_name)
os.chdir(self.dir_name)
inputFile = """
database(
thermoLibraries = ['primaryThermoLibrary'],
reactionLibraries = [],
seedMechanisms = [],
kineticsDepositories = ['training'],
kineticsFamilies = ['R_Recombination'],
kineticsEstimator = 'rate rules',
)
species(
label='ethane',
reactive=True,
structure=SMILES("CC"),
)
simpleReactor(
temperature=(1350,'K'),
pressure=(1.0,'bar'),
initialMoleFractions={
"ethane": 1.0,
},
terminationConversion={
'ethane': 0.000000000001,
},
terminationTime=(1e6,'s'),
)
model(
toleranceKeepInEdge=0.0,
toleranceMoveToCore=0.2,
toleranceInterruptSimulation=0.2,
)
options(
units='si',
saveRestartPeriod=None,
generateOutputHTML=False,
generatePlots=False,
saveEdgeSpecies=False,
saveSimulationProfiles=False,
)
"""
f = open('input.py','w')
f.write(inputFile)
f.close()
self.rmg = RMG(inputFile=os.path.join(os.getcwd(), 'input.py'), outputDirectory=os.getcwd())
def tearDown(self):
os.chdir(originalPath)
shutil.rmtree(self.dir_name)
# go back to the main RMG-Py directory
os.chdir('..')
# remove modular level database
import rmgpy.data.rmg
rmgpy.data.rmg.database = None
def testRMGExecute(self):
"""
This example is to test if RMG.execute increases the core reactions
"""
self.rmg.execute()
self.assertIsInstance(self.rmg.database, RMGDatabase)
self.assertTrue(self.rmg.done)
self.assertTrue(len(self.rmg.reactionModel.core.reactions) > 0)
self.assertTrue(len(self.rmg.reactionModel.core.species) > 1)
self.assertTrue(len(self.rmg.reactionModel.edge.reactions) > 0)
self.assertTrue(len(self.rmg.reactionModel.edge.species) > 0)
def testMakeCanteraInputFile(self):
"""
This tests to ensure that a usable cantera input file is created
"""
self.rmg.execute()
import cantera as ct
outName = os.path.join(self.rmg.outputDirectory, 'cantera')
files = os.listdir(outName)
for f in files:
if '.cti' in f:
try:
ct.Solution(os.path.join(outName, f))
except:
self.assertTrue(False, 'The output cantera file is not loadable in cantera')
class TestMain(unittest.TestCase):
def setUp(self):
self.dir_name = 'temp_dir_for_testing'
os.chdir(originalPath)
os.mkdir(self.dir_name)
os.chdir(self.dir_name)
self.databaseDirectory = settings['database.directory']
self.thermoDir = os.path.join(self.databaseDirectory,'thermo','libraries','testSeed.py')
self.kineticsDir = os.path.join(self.databaseDirectory,'kinetics','libraries','testSeed')
inputFile = """
database(
thermoLibraries = ['primaryThermoLibrary'],
reactionLibraries = [],
seedMechanisms = [],
kineticsDepositories = ['training'],
kineticsFamilies = ['R_Recombination'],
kineticsEstimator = 'rate rules',
)
species(
label='ethane',
reactive=True,
structure=SMILES("CC"),
)
simpleReactor(
temperature=(1350,'K'),
pressure=(1.0,'bar'),
initialMoleFractions={
"ethane": 1.0,
},
terminationConversion={
'ethane': 0.000000000001,
},
terminationTime=(1e6,'s'),
)
model(
toleranceKeepInEdge=0.0,
toleranceMoveToCore=0.2,
toleranceInterruptSimulation=0.2,
)
options(
name='testSeed',
units='si',
generateSeedEachIteration=True,
saveSeedToDatabase=True,
saveRestartPeriod=None,
generateOutputHTML=False,
generatePlots=False,
saveEdgeSpecies=False,
saveSimulationProfiles=False,
)
"""
f = open('input.py','w')
f.write(inputFile)
f.close()
self.rmg = RMG(inputFile=os.path.join(os.getcwd(), 'input.py'), outputDirectory=os.getcwd())
def tearDown(self):
os.chdir(originalPath)
shutil.rmtree(self.dir_name)
# go back to the main RMG-Py directory
os.chdir('..')
# remove modular level database
import rmgpy.data.rmg
rmgpy.data.rmg.database = None
#delete the seed files created in database
if os.path.exists(self.thermoDir):
os.system('rm '+self.thermoDir)
if os.path.exists(self.kineticsDir):
os.system('rm -rf '+self.kineticsDir)
def testRMGExecute(self):
"""
This example is to test if RMG.execute increases the core reactions
"""
self.rmg.execute()
self.assertIsInstance(self.rmg.database, RMGDatabase)
self.assertTrue(self.rmg.done)
self.assertTrue(len(self.rmg.reactionModel.core.reactions) > 0)
self.assertTrue(len(self.rmg.reactionModel.core.species) > 1)
self.assertTrue(len(self.rmg.reactionModel.edge.reactions) > 0)
self.assertTrue(len(self.rmg.reactionModel.edge.species) > 0)
#test seed mech generation
#test seed mech made in run directory
seedDir = os.path.join(originalPath,self.dir_name,'seed')
self.assertTrue(os.path.exists)
os.chdir(seedDir)
self.assertTrue(os.path.exists(self.rmg.name+'.py')) #thermo library made
self.assertTrue(os.path.exists(self.rmg.name)) #kinetics library folder made
kDir = os.path.join(seedDir,self.rmg.name)
os.chdir(kDir)
self.assertTrue(os.path.exists('dictionary.txt')) #dictionary file made
self.assertTrue(os.path.exists('reactions.py')) #reactions file made
os.chdir(os.path.join(originalPath,self.dir_name)) #return to original directory
#check seed mech made in database
self.assertTrue(os.path.exists(self.thermoDir))
self.assertTrue(os.path.exists(self.kineticsDir))
#check seed works
self.rmg.database.load(path=self.databaseDirectory,thermoLibraries=['testSeed'],reactionLibraries=['testSeed'],
seedMechanisms=['testSeed'],kineticsFamilies='default',kineticsDepositories = [],
depository=False) #reload the database to get the seed
self.rmg.reactionModel = CoreEdgeReactionModel()
self.rmg.reactionModel.addReactionLibraryToEdge('testSeed') #try adding seed as library
self.assertTrue(len(self.rmg.reactionModel.edge.species)>0)
self.assertTrue(len(self.rmg.reactionModel.edge.reactions)>0)
self.rmg.reactionModel = CoreEdgeReactionModel()
self.rmg.reactionModel.addSeedMechanismToCore('testSeed') #try adding seed as seed mech
self.assertTrue(len(self.rmg.reactionModel.core.species)>0)
self.assertTrue(len(self.rmg.reactionModel.core.reactions)>0)
def testMakeCanteraInputFile(self):
"""
This tests to ensure that a usable cantera input file is created
"""
self.rmg.execute()
import cantera as ct
outName = os.path.join(self.rmg.outputDirectory, 'cantera')
files = os.listdir(outName)
for f in files:
if '.cti' in f:
try:
ct.Solution(os.path.join(outName, f))
except:
self.assertTrue(False, 'The output cantera file is not loadable in cantera')
