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'))