fixing infinite loop in frequences parsing

parent 752a64e9
......@@ -301,20 +301,26 @@ mainFileDescription = SM(
SM(r"\s+\w+=\s+(?P<hexadecapole_moment_xxyz>[-+0-9EeDd.]+)\s+\w+=\s+(?P<hexadecapole_moment_yyxz>[-+0-9EeDd.]+)\s+\w+=\s+(?P<hexadecapole_moment_zzxy>[-+0-9EeDd.]+)")
]
),
SM (name = 'Frequencies',
SM (name = 'Frequencies',
sections = ['x_gaussian_section_frequencies'],
startReStr = r"\s*Frequencies --",
startReStr = r"\s*Frequencies --\s+(?:(?:[-]?[0-9]+\.\d*)\s*(?:[-]?[-0-9]+\.\d*)?\s*(?:[-]?[-0-9]+\.\d*)?)",
endReStr = r"\s*- Thermochemistry -",
forwardMatch = True,
repeats = True,
subFlags = SM.SubFlags.Unordered,
repeats = False,
subMatchers = [
SM(r"\s*Frequencies --\s+(?P<x_gaussian_frequency_values>([-]?[0-9]+\.\d*)\s*([-]?[-0-9]+\.\d*)?\s*([-]?[-0-9]+\.\d*)?)", repeats = True),
SM(r"\s*Red. masses --\s+(?P<x_gaussian_reduced_masses>(.+))", repeats = True),
SM(r"\s*[0-9]+\s*[0-9]+\s*(?P<x_gaussian_normal_modes>([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+))", repeats = True),
SM(r"\s*[0-9]+\s*([0-9]+)?\s*([0-9]+)?"),
]
),
SM (name = 'Frequencies',
startReStr = r"\s*Frequencies --\s+(?:(?:[-]?[0-9]+\.\d*)\s*(?:[-]?[-0-9]+\.\d*)?\s*(?:[-]?[-0-9]+\.\d*)?)",
forwardMatch = True,
repeats = True,
subFlags = SM.SubFlags.Unordered,
subMatchers = [
SM(r"\s*Frequencies --\s+(?P<x_gaussian_frequency_values>([-]?[0-9]+\.\d*)\s*([-]?[-0-9]+\.\d*)?\s*([-]?[-0-9]+\.\d*)?)", repeats = True),
SM(r"\s*Red. masses --\s+(?P<x_gaussian_reduced_masses>(.+))", repeats = True),
SM(r"\s*[0-9]+\s*[0-9]+\s*(?P<x_gaussian_normal_modes>([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+)\s*([-0-9.]+))", repeats = True),
SM(r"\s*[0-9]+\s*([0-9]+)?\s*([0-9]+)?"),
])
]
),
SM(name = 'Thermochemistry',
sections = ['x_gaussian_section_thermochem'],
startReStr = r"\s*Temperature",
......
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