From d68dc546f8bb3c5054428c5bf23f016c924e1048 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Sun, 9 Oct 2016 00:12:35 +0200
Subject: [PATCH] fixing infinite loop in frequences parsing
---
parser/parser-gaussian/parser_gaussian.py | 26 ++++++++++++++---------
1 file changed, 16 insertions(+), 10 deletions(-)
diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py
index ef2c1e1..ed9a932 100644
--- a/parser/parser-gaussian/parser_gaussian.py
+++ b/parser/parser-gaussian/parser_gaussian.py
@@ -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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