def main():
inputFile, chemkinFile, dictFile, dflag, checkDuplicates = parse_arguments(
)
run_simulation(inputFile,
chemkinFile,
dictFile,
diffusionLimited=dflag,
checkDuplicates=checkDuplicates)
def main():
input_file, chemkin_file, dict_file, dflag, check_duplicates = parse_arguments(
)
run_simulation(input_file,
chemkin_file,
dict_file,
diffusion_limited=dflag,
check_duplicates=check_duplicates)
def test_liquid(self):
folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools/data/sim/liquid')
inputFile = os.path.join(folder, 'input.py')
chemkinFile = os.path.join(folder, 'chem.inp')
dictFile = os.path.join(folder, 'species_dictionary.txt')
run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=False)
simfile = os.path.join(folder, 'solver', 'simulation_1_28.csv')
sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv')
self.assertTrue(os.path.isfile(simfile))
self.assertTrue(os.path.isfile(sensfile))
shutil.rmtree(os.path.join(folder, 'solver'))
def test_minimal(self):
folder = os.path.join(os.path.dirname(rmgpy.__file__),
'tools/data/sim/simple')
inputFile = os.path.join(folder, 'input.py')
chemkinFile = os.path.join(folder, 'chem.inp')
dictFile = os.path.join(folder, 'species_dictionary.txt')
run_simulation(inputFile, chemkinFile, dictFile)
simfile = os.path.join(folder, 'solver', 'simulation_1_13.csv')
sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv')
self.assertTrue(os.path.isfile(simfile))
self.assertTrue(os.path.isfile(sensfile))
shutil.rmtree(os.path.join(folder, 'solver'))
def test_mb_sampled(self):
"""Test that we can simulate an MBSampledReactor"""
folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools', 'data',
'sim', 'mbSampled')
input_file = os.path.join(folder, 'input.py')
chemkin_file = os.path.join(folder, 'chem.inp')
dict_file = os.path.join(folder, 'species_dictionary.txt')
run_simulation(input_file, chemkin_file, dict_file)
simfile = os.path.join(folder, 'solver', 'simulation_1_30.csv')
self.assertTrue(os.path.isfile(simfile))
shutil.rmtree(os.path.join(folder, 'solver'))
os.remove(os.path.join(folder, 'simulate.log'))
def test_minimal(self):
"""Test that we can simlulate a SimpleReactor with sensitivity"""
folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools', 'data',
'sim', 'simple')
input_file = os.path.join(folder, 'input.py')
chemkin_file = os.path.join(folder, 'chem.inp')
dict_file = os.path.join(folder, 'species_dictionary.txt')
run_simulation(input_file, chemkin_file, dict_file)
simfile = os.path.join(folder, 'solver', 'simulation_1_13.csv')
sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv')
self.assertTrue(os.path.isfile(simfile))
self.assertTrue(os.path.isfile(sensfile))
shutil.rmtree(os.path.join(folder, 'solver'))
os.remove(os.path.join(folder, 'simulate.log'))
def test_liquid(self):
"""Test that we can simulate a LiquidReactor with sensitivity"""
folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools', 'data',
'sim', 'liquid')
inputFile = os.path.join(folder, 'input.py')
chemkinFile = os.path.join(folder, 'chem.inp')
dictFile = os.path.join(folder, 'species_dictionary.txt')
run_simulation(inputFile,
chemkinFile,
dictFile,
diffusionLimited=False)
simfile = os.path.join(folder, 'solver', 'simulation_1_28.csv')
sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv')
self.assertTrue(os.path.isfile(simfile))
self.assertTrue(os.path.isfile(sensfile))
shutil.rmtree(os.path.join(folder, 'solver'))
os.remove(os.path.join(folder, 'simulate.log'))
def main():
inputFile, chemkinFile, dictFile, dflag, checkDuplicates = parse_arguments()
run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=dflag, checkDuplicates=checkDuplicates)
