def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('model_path',
type=str,
nargs=1,
help='The folder path to RMG model')
parser.add_argument('fuel',
metavar='FUEL',
nargs=1,
help='The label or the smiles of the fuel')
parser.add_argument('-T',
'--temperature',
nargs='+',
help='Temperatures [K]')
parser.add_argument('-P', '--pressure', nargs='+', help='Pressures [atm]')
parser.add_argument('-p',
'--phi',
nargs='+',
help='Fue-to-air equivalence ratio')
parser.add_argument('-f',
'--final_time',
nargs=1,
help='The t_final of the simulation')
parser.add_argument('-s',
'--simulate_path',
nargs=1,
help='Path to save simulation results')
parser.add_argument('-S',
'--sensitivity_path',
nargs=1,
help='Path to save sensitivity results')
parser.add_argument('-F',
'--flux_diagram_path',
nargs=1,
help='Path to save flux diagram results')
parser.add_argument('--pool_size',
nargs='?',
type=int,
help='The size of the job pool')
args = parser.parse_args()
model_path = regularize_path(args.model_path[0])
fuel = args.fuel[0]
Ts = [float(T)
for T in args.temperature] if args.temperature else TS_POST_PROCESS
Ps = [float(P)
for P in args.pressure] if args.pressure else PS_POST_PROCESS
phis = [float(phi) for phi in args.phi] if args.phi else PHIS_POST_PROCESS
tf = float(
args.final_time[0]) if args.final_time else SIM_TIME_FINAL_POST_PROCESS
outputs = {}
for job_type in ['simulate', 'sensitivity', 'flux_diagram']:
job_path = getattr(args, f'{job_type}_path')
outputs[job_type] = regularize_path(job_path[0]) if job_path else \
os.path.join(os.path.dirname(model_path), job_type)
pool_size = POOL_SIZE_POST_PROCESS if not args.pool_size else args.pool_size[
0]
return model_path, fuel, Ts, Ps, phis, tf, outputs, pool_size
def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('input',
type=str,
help='The ARC input file to be cleaned.')
parser.add_argument(
'-l',
'--libraries',
type=str,
nargs='?',
help='A yaml file contains the thermo library list to be '
'checked. If any entry is included in the library, it '
'will be removed from the input file.')
# TODO: In the future can filter by its substructure
parser.add_argument('-f',
'--filter_species',
type=str,
nargs='?',
help='A file contains the species to be filtered.')
parser.add_argument('-o',
'--output',
type=str,
nargs='?',
help='The dir path to save results.')
args = parser.parse_args()
input_file = regularize_path(args.input)
libraries = regularize_path(args.libraries) \
if args.libraries else ''
filter_spc_dict = regularize_path(args.filter_species) \
if args.filter_species else ''
output = regularize_path(args.output) if args.output else ''
return input_file, libraries, filter_spc_dict, output
def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('input1',
type=str,
help='The first input ARC input file')
parser.add_argument('input2',
type=str,
help='The second input ARC input file')
parser.add_argument('--other_inputs',
nargs='+',
help='Other inputs to be merged')
parser.add_argument(
'-n',
'--non_resonance',
nargs='?',
const=True,
default=False,
help='Whether generating resonance structure to check duplicates')
parser.add_argument('-o', '--output', help='The dir path to save results')
args = parser.parse_args()
input1 = regularize_path(args.input1)
input2 = regularize_path(args.input2)
if args.other_inputs:
other_inputs = [
regularize_path(input_file) for input_file in args.other_inputs
]
else:
other_inputs = []
resonance = True if not args.non_resonance else False
output = regularize_path(args.output) if args.output else None
inputs = [input1, input2] + other_inputs
return inputs, output, resonance
def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('model_path',
metavar='MODELPATH',
type=str,
nargs=1,
help='The folder path to RMG model')
parser.add_argument('-o',
'--output',
nargs=1,
help='The path to save results')
args = parser.parse_args()
model_path = regularize_path(args.model_path[0])
output = regularize_path(args.output[0]) if args.output else None
return model_path, output
def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('model_path',
metavar='MODELPATH',
type=str,
nargs=1,
help='The folder path to RMG model')
parser.add_argument('sensitivity_path',
metavar='SENSITIVITY',
type=str,
nargs=1,
help='The folder path to sensitivity results')
parser.add_argument('-s',
'--software',
nargs='?',
const='rmg',
default='rmg',
type=str,
help='The software used to generate the flux diagram')
parser.add_argument('-o',
'--output',
nargs=1,
help='The dir path to save results')
args = parser.parse_args()
model_path = regularize_path(args.model_path[0])
if args.software.lower() not in ['rmg', 'cantera', 'rms']:
raise ValueError(
'Not an invalid software arguments. Currently support "RMG", "RMS" and "Cantera"'
)
else:
software = args.software.lower()
sens_path = regularize_path(args.sensitivity_path[0])
output = regularize_path(args.output[0]) if args.output else None
if output and os.path.isfile(output):
raise ValueError('The path to the output exists.')
return model_path, sens_path, software, output
def parse_arguments():
parser = argparse.ArgumentParser()
parser.add_argument('model_path',
type=str,
nargs=1,
help='The folder path to RMG model')
parser.add_argument('sensitivity_path',
type=str,
nargs=1,
help='Path to save sensitivity results')
parser.add_argument('-T',
'--temperature',
nargs='+',
help='Temperatures [K]')
parser.add_argument('-P', '--pressure', nargs='+', help='Pressures [atm]')
parser.add_argument('-p',
'--phi',
nargs='+',
help='Fue-to-air equivalence ratio')
parser.add_argument('--pool_size',
nargs='?',
type=int,
help='The size of the job pool')
args = parser.parse_args()
model_path = regularize_path(args.model_path[0])
sens_path = regularize_path(args.sensitivity_path[0])
Ts = [float(T)
for T in args.temperature] if args.temperature else TS_POST_PROCESS
Ps = [float(P)
for P in args.pressure] if args.pressure else PS_POST_PROCESS
phis = [float(phi) for phi in args.phi] if args.phi else PHIS_POST_PROCESS
pool_size = POOL_SIZE_POST_PROCESS if not args.pool_size else args.pool_size[
0]
return model_path, sens_path, Ts, Ps, phis, pool_size