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Merged
avcopan merged 1 commit into from
Jan 5, 2026
Merged

ratefit bin updated #341

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8 changes: 1 addition & 7 deletions ratefit_bin/fit_rates.py
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Original file line number Diff line number Diff line change
Expand Up @@ -18,23 +18,17 @@
PAR = argparse.ArgumentParser()
PAR.add_argument('-m', '--mess', default='rate.out',
help='MESS ouput name (rate.out)')
PAR.add_argument('-l', '--label', default='label.inp',
help='label dct name (label.inp)')
PAR.add_argument('-c', '--chemkin', default='rate.ckin',
help='Chemkin ouput name (rate.ckin)')
PAR.add_argument('-f', '--fit-method', default='plog',
help='method to fit the rates (plog, chebyshev)')
OPTS = vars(PAR.parse_args())

# Read label dct
label_dct = ioformat.pathtools.read_json_file(CWD, OPTS['label'])

# Read MESS file and get rate constants
mess_str = ioformat.pathtools.read_file(CWD, OPTS['mess'])
rxn_ktp_dct = mess_io.reader.rates.get_rxn_ktp_dct(
mess_str, label_dct=label_dct, filter_kts=True
mess_str, filter_kts=True
)

# Fit rates
rxn_param_dct, rxn_err_dct = ratefit.fit.fit_rxn_ktp_dct(
rxn_ktp_dct, OPTS['fit_method'],
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2 changes: 0 additions & 2 deletions ratefit_bin/label.inp
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