From 1c7488e664169652af081beb6200f01abbccbbf8 Mon Sep 17 00:00:00 2001
From: Micael Oliveira <micael.oliveira@mpsd.mpg.de>
Date: Thu, 19 Jan 2017 12:54:55 +0100
Subject: [PATCH] Fixing regexp for orbital energies.
---
parser/parser-orca/orca_parser.py | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index c8d3961..1d3b881 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -451,7 +451,7 @@ def buildSinglePointSubMatchers():
startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["section_single_configuration_calculation", "section_dos"],
subMatchers = [
- SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
+ SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+.0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
# Mulliken population analysis:
SM(name = 'Mulliken population analysis',
startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*",
--
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