def setUp(cls):
"""A method that is run before each unit test in this class"""
arkane = Arkane()
jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'methoxy.py'))
pdepjob = jobList[-1]
cls.kineticsjob = jobList[0]
pdepjob.activeJRotor = True
network = pdepjob.network
cls.Nisom = len(network.isomers)
cls.Nreac = len(network.reactants)
cls.Nprod = len(network.products)
cls.Npath = len(network.pathReactions)
cls.PathReaction2 = network.pathReactions[2]
cls.TminValue = pdepjob.Tmin.value
cls.Tmaxvalue = pdepjob.Tmax.value
cls.TmaxUnits = pdepjob.Tmax.units
cls.TlistValue = pdepjob.Tlist.value
cls.PminValue = pdepjob.Pmin.value
cls.Pcount = pdepjob.Pcount
cls.Tcount = pdepjob.Tcount
cls.GenTlist = pdepjob.generateTemperatureList()
cls.PlistValue = pdepjob.Plist.value
cls.maximumGrainSizeValue = pdepjob.maximumGrainSize.value
cls.method = pdepjob.method
cls.rmgmode = pdepjob.rmgmode
def setUp(self):
arkane = Arkane()
jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'methoxy.py'))
pdepjob = jobList[-1]
self.kineticsjob = jobList[0]
pdepjob.activeJRotor = True
network = pdepjob.network
self.Nisom = len(network.isomers)
self.Nreac = len(network.reactants)
self.Nprod = len(network.products)
self.Npath = len(network.pathReactions)
self.PathReaction2 = network.pathReactions[2]
self.TminValue = pdepjob.Tmin.value
self.Tmaxvalue = pdepjob.Tmax.value
self.TmaxUnits = pdepjob.Tmax.units
self.TlistValue = pdepjob.Tlist.value
self.PminValue = pdepjob.Pmin.value
self.Pcount = pdepjob.Pcount
self.Tcount = pdepjob.Tcount
self.GenTlist = pdepjob.generateTemperatureList()
self.PlistValue = pdepjob.Plist.value
self.maximumGrainSizeValue = pdepjob.maximumGrainSize.value
self.method = pdepjob.method
self.rmgmode = pdepjob.rmgmode
def setUp(self):
arkane = Arkane()
jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'methoxy.py'))
pdepjob = jobList[-1]
self.kineticsjob = jobList[0]
pdepjob.activeJRotor = True
network = pdepjob.network
self.Nisom = len(network.isomers)
self.Nreac = len(network.reactants)
self.Nprod = len(network.products)
self.Npath = len(network.pathReactions)
self.PathReaction2 = network.pathReactions[2]
self.TminValue = pdepjob.Tmin.value
self.Tmaxvalue = pdepjob.Tmax.value
self.TmaxUnits = pdepjob.Tmax.units
self.TlistValue = pdepjob.Tlist.value
self.PminValue = pdepjob.Pmin.value
self.Pcount = pdepjob.Pcount
self.Tcount = pdepjob.Tcount
self.GenTlist = pdepjob.generateTemperatureList()
self.PlistValue = pdepjob.Plist.value
self.maximumGrainSizeValue = pdepjob.maximumGrainSize.value
self.method = pdepjob.method
self.rmgmode = pdepjob.rmgmode
def setUpClass(cls):
arkane = Arkane()
cls.jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),'data','methoxy_explore.py'))
for job in cls.jobList:
if not isinstance(job,ExplorerJob):
job.execute(outputFile=None, plot=None)
else:
thermoLibrary,kineticsLibrary,speciesList = arkane.getLibraries()
job.execute(outputFile=None, plot=None, speciesList=speciesList, thermoLibrary=thermoLibrary, kineticsLibrary=kineticsLibrary)
cls.thermoLibrary = thermoLibrary
cls.kineticsLibrary = kineticsLibrary
cls.explorerjob = cls.jobList[-1]
cls.pdepjob = cls.jobList[-2]
def setUp(cls):
"""A method that is run before each unit test in this class"""
arkane = Arkane()
cls.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'Benzyl', 'input.py'))
def setUp(self):
arkane = Arkane()
self.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'Benzyl', 'input.py'))
def setUp(self):
arkane = Arkane()
self.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),
'data', 'Benzyl', 'input.py'))