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[ck2yaml] Switch from getopt to argparse
This commit is contained in:
Ingmar Schoegl
parent
e6d59459da
commit
964ec2dcbf
@ -4,48 +4,11 @@
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# This file is part of Cantera. See License.txt in the top-level directory or
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# at https://cantera.org/license.txt for license and copyright information.
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"""
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ck2yaml.py: Convert Chemkin-format mechanisms to Cantera YAML input files
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"""Convert Chemkin-format mechanism files to YAML.
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Usage:
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ck2yaml [--input=<filename>]
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[--thermo=<filename>]
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[--transport=<filename>]
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[--surface=<filename>]
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[--name=<name>]
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[--extra=<filename>]
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[--output=<filename>]
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[--single-intermediate-temperature]
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[--permissive]
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[--quiet]
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[--no-validate]
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[-d | --debug]
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Example:
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ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat
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If the output file name is not given, an output file with the same name as the
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input file, with the extension changed to '.yaml'.
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An input file containing only species definitions (which can be referenced from
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phase definitions in other input files) can be created by specifying only a
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thermo file.
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For the case of a surface mechanism, the gas phase input file should be
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specified as 'input' and the surface phase input file should be specified as
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'surface'.
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The '--single-intermediate-temperature' option should be used with thermo data where
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only a single break temperature is used and the last value in the first line of each
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species thermo entry is the molecular weight instead.
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The '--permissive' option allows certain recoverable parsing errors (such as
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duplicate transport data) to be ignored. The '--name=<name>' option
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is used to override default phase names (that is, 'gas').
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The '--extra=<filename>' option takes a YAML file as input. This option can be
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used to add to the file description, or to define custom fields that are
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included in the YAML output.
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There are two main entry points to this script, `main` and `Parser.convert_mech`. The former is
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used from the command line interface and parses the arguments passed. The latter uses
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arguments that correspond to options of the command line interface.
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"""
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import logging
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@ -53,7 +16,7 @@ import os.path
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import sys
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import numpy as np
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import re
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import getopt
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import argparse
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import textwrap
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from email.utils import formatdate
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@ -2181,75 +2144,48 @@ def convert_mech(input_file, thermo_file=None, transport_file=None,
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def main(argv=None):
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if argv is None:
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argv = sys.argv[1:]
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longOptions = ['input=', 'thermo=', 'transport=', 'surface=', 'name=',
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'extra=', 'output=', 'permissive', 'help', 'debug',
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'single-intermediate-temperature', 'quiet', 'no-validate']
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try:
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optlist, args = getopt.getopt(argv, 'dh', longOptions)
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options = dict()
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for o,a in optlist:
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options[o] = a
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if args:
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raise getopt.GetoptError('Unexpected command line option: ' +
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repr(' '.join(args)))
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except getopt.GetoptError as e:
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logger.error('ck2yaml.py: Error parsing arguments:')
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logger.error(e)
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logger.error('Run "ck2yaml.py --help" to see usage help.')
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"""Parse command line arguments and pass them to `Parser.convert_mech`."""
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parser = create_argparser()
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if argv is None and len(sys.argv) < 2:
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parser.print_help(sys.stderr)
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sys.exit(1)
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args = parser.parse_args(argv)
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if not options or '-h' in options or '--help' in options:
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logger.info(__doc__)
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sys.exit(0)
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input_file = options.get('--input')
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thermo_file = options.get('--thermo')
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single_intermediate_temperature = '--single-intermediate-temperature' in options
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permissive = '--permissive' in options
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quiet = '--quiet' in options
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transport_file = options.get('--transport')
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surface_file = options.get('--surface')
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phase_name = options.get('--name', 'gas')
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input_file = args.input
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thermo_file = args.thermo
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out_name = args.output
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if not input_file and not thermo_file:
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logger.error('At least one of the arguments "--input=..." or "--thermo=..."'
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' must be provided.\nRun "ck2yaml.py --help" to see usage help.')
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logger.error('At least one of the arguments "--input" or "--thermo" '
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'must be provided.\nRun with option "--help" to see usage help.')
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sys.exit(1)
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extra_file = options.get('--extra')
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if '--output' in options:
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out_name = options['--output']
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if not out_name.endswith('.yaml') and not out_name.endswith('.yml'):
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out_name += '.yaml'
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if out_name.endswith('.yaml') or out_name.endswith('.yml'):
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pass
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elif out_name:
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out_name += '.yaml'
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elif input_file:
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out_name = os.path.splitext(input_file)[0] + '.yaml'
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else:
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out_name = os.path.splitext(thermo_file)[0] + '.yaml'
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parser, surfaces = Parser.convert_mech(input_file, thermo_file,
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transport_file, surface_file, phase_name, extra_file, out_name,
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single_intermediate_temperature, quiet, permissive)
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args.transport, args.surface, args.name, args.extra, out_name,
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args.single_intermediate_temperature, args.quiet, args.permissive)
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# Do full validation by importing the resulting mechanism
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if not input_file:
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# Can't validate input files that don't define a phase
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return
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if '--no-validate' in options:
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if args.no_validate:
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return
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# do full validation by importing the resulting mechanism
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try:
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from cantera import Solution, Interface
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except ImportError:
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logger.warning('WARNING: Unable to import Cantera Python module. '
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'Output mechanism has not been validated')
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'Output mechanism has not been validated')
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sys.exit(0)
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try:
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@ -2268,5 +2204,83 @@ def main(argv=None):
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sys.exit(1)
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def create_argparser():
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parser = argparse.ArgumentParser(
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description=(
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"Convert Chemkin-format mechanisms to Cantera YAML input files"),
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epilog=textwrap.dedent(
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"""
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example:
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ck2yaml --input=chem.inp --thermo=therm.dat --transport=tran.dat
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The equal sign in the options above is optional.
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"""),
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formatter_class=argparse.RawDescriptionHelpFormatter
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)
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parser.add_argument(
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"-p", "--permissive", action="store_true", default=False,
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help=("ignore recoverable parsing errors, such as duplicate thermo or "
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"transport data"))
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# The '--permissive' option allows certain recoverable parsing errors (such as
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# duplicate transport data) to be ignored.
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parser.add_argument(
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"-q", "--quiet", action="store_true", default=False,
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help="do not produce logging output")
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parser.add_argument(
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"-d", "--debug", action="store_true", default=False,
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help="use debugging mode")
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parser.add_argument(
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"--input", default="",
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help=("Chemkin-format mechanism file; if omitted, THERMO data are "
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"converted to a YAML file containing only species definitions"))
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# An input file containing only species definitions (which can be referenced
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# from phase definitions in other input files) can be created by specifying
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# only a thermo file.
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parser.add_argument(
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"--thermo", default="",
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help=("Chemkin-format thermo data file; if omitted, thermo data must be "
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"included in INPUT file"))
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parser.add_argument(
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"--transport", default="",
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help=("Chemkin-format transport data file; if omitted and transport data are "
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"not included in INPUT file, transport models will not be supported"))
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parser.add_argument(
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"--surface", default="",
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help=("Chemkin-format surface mechanism file; if provided, a corresponding "
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"gas phase mechanism should be specified as INPUT"))
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# For the case of a surface mechanism, the gas phase input file should be
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# specified as 'input' and the surface phase input file should be specified as
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# 'surface'.
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parser.add_argument(
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"--extra", default="",
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help=("YAML file with auxiliary data to be included in output, such as "
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"file description or custom fields"))
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# The '--extra=<filename>' option takes a YAML file as input. This option can
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# be used to add to the file description, or to define custom fields that are
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# included in the YAML output.
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parser.add_argument(
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"--name", default="gas",
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help=("name of phase used for YAML output; default is 'gas'"))
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# The '--name=<name>' option is used
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# to override default phase names (that is, 'gas').
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parser.add_argument(
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"--single-intermediate-temperature", action="store_true", default=False,
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help=("thermo data with single break temperature; last value in first line "
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"of each species thermo entry is the molecular weight"))
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# The '--single-intermediate-temperature' option should be used with thermo
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# data where only a single break temperature is used and the last value in the
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# first line of each species thermo entry is the molecular weight instead.
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parser.add_argument(
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"--no-validate", action="store_true", default=False,
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help="skip validation step")
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parser.add_argument(
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"--output", default="",
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help=("YAML output file name; if not specified, the output file name is based "
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"on the input file, with the extension changed to '.yaml'"))
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# If the output file name is not given, an output file with the same name as
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# the input file, with the extension changed to '.yaml'.
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return parser
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if __name__ == '__main__':
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main()
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