def setUpModule():
"""A function that is run ONCE before all unit tests in this module."""
global database
database = RMGDatabase()
database.load(
path=os.path.join(settings['test_data.directory'], 'testing_database'),
thermoLibraries=['primaryThermoLibrary'],
reactionLibraries=['GRI-Mech3.0'],
kineticsFamilies=[
'R_Recombination', 'Disproportionation', 'R_Addition_MultipleBond',
'H_Abstraction'
],
testing=True,
depository=False,
solvation=False,
)
#load empty forbidden structures to avoid any dependence on forbidden structures
#for these tests
for family in database.kinetics.families.values():
family.forbidden = ForbiddenStructures()
database.forbiddenStructures = ForbiddenStructures()
# Prepare the database by loading training reactions and averaging the rate rules
for family in database.kinetics.families.values():
family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)
family.fillKineticsRulesByAveragingUp(verbose=True)
def setUpModule():
"""A function that is run ONCE before all unit tests in this module."""
global database
database = RMGDatabase()
database.load(
path=os.path.join(settings['test_data.directory'], 'testing_database'),
thermoLibraries=['primaryThermoLibrary'],
reactionLibraries=['GRI-Mech3.0'],
kineticsFamilies=[
'R_Recombination',
'Disproportionation',
'R_Addition_MultipleBond',
'H_Abstraction',
'intra_H_migration',
],
testing=True,
depository=False,
solvation=False,
)
#load empty forbidden structures to avoid any dependence on forbidden structures
#for these tests
for family in database.kinetics.families.values():
family.forbidden = ForbiddenStructures()
database.forbiddenStructures = ForbiddenStructures()
# Prepare the database by loading training reactions and averaging the rate rules
for family in database.kinetics.families.values():
family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)
family.fillKineticsRulesByAveragingUp(verbose=True)
