def test_arkane_two_parameter_arrhenius_fit(self):
test_path = os.path.join(self.test_base_path,
'two_parameter_arrhenius_fit')
file_to_remove = [
'output.py', 'chem.inp', 'supporting_information.csv'
]
for file in file_to_remove:
if os.path.exists(os.path.join(test_path, file)):
os.remove(os.path.join(test_path, file))
arkane = Arkane(input_file=os.path.join(test_path, 'input.py'),
output_directory=test_path)
arkane.plot = False
arkane.save_rmg_libraries = False
arkane.execute()
with open(os.path.join(test_path, 'output.py'), 'r') as f:
output = f.readlines()
reverse_output = output[::-1]
for i, line in enumerate(reverse_output):
if 'kinetics fitted using' in line:
msg_output = line.rstrip()
n_output = reverse_output[i - 5].split('=')[1].strip().replace(
',', '')
break
msg_expected = '# kinetics fitted using the two-parameter Arrhenius equation k = A * exp(-Ea/RT)'
self.assertEqual(msg_output, msg_expected)
n_expected = '0'
self.assertEqual(n_output, n_expected)
def test_arkane_examples(self):
for example_type in self.example_types:
example_type_path = os.path.join(self.base_path, example_type)
for example in sorted(os.listdir(example_type_path)):
path = os.path.join(example_type_path, example)
arkane = Arkane(inputFile=os.path.join(path, 'input.py'), outputDirectory=path)
arkane.plot = True
logging.info("running {}".format(example))
arkane.execute()
with open(os.path.join(path, 'arkane.log'), 'r') as f:
log = f.readlines()
for line in log[::-1]:
if 'execution terminated' in line:
break
else:
self.failed.append([example_type, example])
error_message = 'Arkane example(s) failed: '
for example_type, example_name in self.failed:
error_message += '{1} in {0}; '.format(example_name, example_type)
self.assertFalse(self.failed, error_message)
def test_arkane_examples(self):
for example_type in self.example_types:
example_type_path = os.path.join(self.base_path, example_type)
for example in os.listdir(example_type_path):
path = os.path.join(example_type_path, example)
arkane = Arkane(inputFile=os.path.join(path, 'input.py'),
outputDirectory=path)
arkane.plot = True
arkane.execute()
with open(os.path.join(path, 'arkane.log'), 'r') as f:
log = f.readlines()
for line in log[::-1]:
if 'execution terminated' in line:
break
else:
self.failed.append([example_type, example])
error_message = 'Arkane example(s) failed: '
for example_type, example_name in self.failed:
error_message += '{1} in {0}; '.format(example_name, example_type)
self.assertFalse(self.failed, error_message)
def test_arkane_examples(self):
for example_type in self.example_types:
example_type_path = os.path.join(self.base_path, example_type)
for example in sorted(os.listdir(example_type_path)):
path = os.path.join(example_type_path, example)
arkane = Arkane(input_file=os.path.join(path, 'input.py'), output_directory=path)
arkane.plot = example_type != 'bac' # Don't plot BAC examples because they require a lot of memory
logging.info("running {}".format(example))
arkane.execute()
with open(os.path.join(path, 'arkane.log'), 'r') as f:
log = f.readlines()
for line in log[::-1]:
if 'execution terminated' in line:
break
else:
self.failed.append([example_type, example])
error_message = 'Arkane example(s) failed: '
for example_type, example_name in self.failed:
error_message += '{1} in {0}; '.format(example_name, example_type)
self.assertFalse(self.failed, error_message)