def setUpModule():
"""
A method that is run before the class.
"""
# set-up RMG object and get global rmg object in input.py file
# so methods can be tested
global rmg
rmg = RMG()
inp.set_global_rmg(rmg)
def setUpClass(cls):
"""
A method that is run ONCE before all unit tests in this class.
"""
cls.dirname = os.path.abspath(
os.path.join(os.path.dirname(__file__), 'temp'))
os.makedirs(os.path.join(cls.dirname, 'pdep'))
test_family = 'R_Recombination'
cls.rmg = RMG()
from rmgpy.rmg.input import set_global_rmg, pressure_dependence
set_global_rmg(cls.rmg)
pressure_dependence(
method='modified strong collision',
maximumGrainSize=(0.5, 'kcal/mol'),
minimumNumberOfGrains=250,
temperatures=(300, 2100, 'K', 8),
pressures=(0.1, 100, 'bar', 5),
interpolation=('Chebyshev', 6, 4),
maximumAtoms=10,
)
cls.rmg.output_directory = cls.rmg.pressure_dependence.output_file = cls.dirname
cls.rmg.database = RMGDatabase()
cls.rmg.database.load(
path=settings['database.directory'],
thermo_libraries=['primaryThermoLibrary'],
kinetics_families=[test_family],
reaction_libraries=[],
)
cls.rmg.reaction_model = CoreEdgeReactionModel()
cls.rmg.reaction_model.pressure_dependence = cls.rmg.pressure_dependence