From 9e4f528a954354409f59f1ebb63f977bd71168a3 Mon Sep 17 00:00:00 2001
From: rosendo <rosendo.valero@gmail.com>
Date: Tue, 21 Feb 2017 15:59:36 +0100
Subject: [PATCH] Changes to close x_gaussian_section_elstruc_method and
section_XC_functionals properly
---
parser/parser-gaussian/parser_gaussian.py | 5 +++--
1 file changed, 3 insertions(+), 2 deletions(-)
diff --git a/parser/parser-gaussian/parser_gaussian.py b/parser/parser-gaussian/parser_gaussian.py
index ed9a932..8c0c901 100644
--- a/parser/parser-gaussian/parser_gaussian.py
+++ b/parser/parser-gaussian/parser_gaussian.py
@@ -1287,8 +1287,8 @@ class GaussianParserContext(object):
gIndexTmp = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', xcName)
# write hybrid_xc_coeff for PBE1PBE into XC_functional_parameters
- else:
backend.closeSection('section_XC_functionals', gIndexTmp)
+ else:
logger.error("The dictionary for xc functional '%s' does not have the key 'name'. Please correct the dictionary xcDict in %s." % (xc[-1], os.path.basename(__file__)))
else:
logger.error("The xc functional '%s' could not be converted for the metadata. Please add it to the dictionary xcDict in %s." % (xc[-1], os.path.basename(__file__)))
@@ -1309,11 +1309,12 @@ class GaussianParserContext(object):
methodName = methodItem.get('name')
if methodName is not None:
# write section and method name
- gIndexTmp = backend.openSection('x_gaussian_section_elstruc_method')
if methodprefix != None and methodreal != None:
+ gIndexTmp = backend.openSection('x_gaussian_section_elstruc_method')
backend.addValue('x_gaussian_electronic_structure_method', str(methodprefix) + methodreal)
backend.closeSection('x_gaussian_section_elstruc_method', gIndexTmp)
elif methodreal != None:
+ gIndexTmp = backend.openSection('x_gaussian_section_elstruc_method')
backend.addValue('x_gaussian_electronic_structure_method', methodreal)
backend.closeSection('x_gaussian_section_elstruc_method', gIndexTmp)
else:
--
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