From 1b769cf93e5d42a6bd7da4fb2e1aba9b40a5267a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sebasti=C3=A1n=20Alarc=C3=B3n=20Villaseca?=
<villaseca@fhi-berlin.mpg.de>
Date: Fri, 11 Nov 2016 15:38:22 +0100
Subject: [PATCH] Checking energy_total typo
---
parser/parser-orca/orca_parser.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py
index 9ddb78c..d23e1ff 100644
--- a/parser/parser-orca/orca_parser.py
+++ b/parser/parser-orca/orca_parser.py
@@ -235,7 +235,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*SCF ITERATIONS\s*",
sections = ["section_scf_iteration"],
subMatchers = [
- SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy_scf__hartree>[-+0-9.eEdD]+)", repeats = True),
+ SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_scf_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
]
),
# *****************************************************
@@ -396,7 +396,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = ["section_single_configuration_calculation"],
subMatchers = [
- SM(r"\s*Total Energy\s+:\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)"),
+ SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"),
# Energy Components:
SM(name = 'Final energy Components',
startReStr = r"\s*Components:\s*",
--
GitLab