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 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'))