def setUp(cls): """A method that is run before each unit test in this class""" arkane = Arkane() job_list = arkane.load_input_file( os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'methoxy.py')) pdepjob = job_list[-1] cls.kineticsjob = job_list[0] pdepjob.active_j_rotor = True network = pdepjob.network cls.Nisom = len(network.isomers) cls.Nreac = len(network.reactants) cls.Nprod = len(network.products) cls.Npath = len(network.path_reactions) cls.PathReaction2 = network.path_reactions[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.generate_T_list() cls.PlistValue = pdepjob.Plist.value cls.maximum_grain_size_value = pdepjob.maximum_grain_size.value cls.method = pdepjob.method cls.rmgmode = pdepjob.rmgmode
def setUpClass(cls): """A method that is run before each unit test in this class""" arkane = Arkane() cls.job_list = arkane.load_input_file( os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'methoxy_explore.py')) for job in cls.job_list: if not isinstance(job, ExplorerJob): job.execute(output_file=None, plot=None) else: thermo_library, kinetics_library, species_list = arkane.get_libraries() job.execute(output_file=None, plot=None, thermo_library=thermo_library, kinetics_library=kinetics_library) cls.thermo_library = thermo_library cls.kinetics_library = kinetics_library cls.explorer_job = cls.job_list[-1] cls.pdep_job = cls.job_list[-2]
def setUp(cls): """A method that is run before each unit test in this class""" arkane = Arkane() cls.job_list = arkane.load_input_file( os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'Benzyl', 'input.py'))