From 40c58ba15fe6434aa8522770dec3650385ad22f9 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Mon, 9 Mar 2020 22:05:30 +0100
Subject: [PATCH] Fixed bad gindex on section closes.
---
onetepparser/OnetepParser.py | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/onetepparser/OnetepParser.py b/onetepparser/OnetepParser.py
index 73605b9..0621aa3 100644
--- a/onetepparser/OnetepParser.py
+++ b/onetepparser/OnetepParser.py
@@ -314,9 +314,9 @@ class OnetepParserContext(object):
self.dispersion.append(match)
self.dispersion = "_".join(sorted(self.dispersion))
self.disp = str(self.dispersion)
- backend.openSection('section_method')
+ method_index = backend.openSection('section_method')
backend.addValue('van_der_Waals_method',self.disp)
- backend.closeSection('section_method',gIndex+1)
+ backend.closeSection('section_method',method_index)
def onClose_section_method(self, backend, gIndex, section):
@@ -328,10 +328,10 @@ class OnetepParserContext(object):
self.func_and_weight = []
for i in range(len(self.functional_types)):
self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
- backend.openSection('section_XC_functionals')
+ xc_functionals_index = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', self.functionals[i])
backend.addValue('XC_functional_weight', self.functional_weight[i])
- backend.closeSection('section_XC_functionals',gIndex+i)
+ backend.closeSection('section_XC_functionals', xc_functionals_index)
# Push the functional string into the backend
# Push the relativistic treatment string into the backend
backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
@@ -346,10 +346,10 @@ class OnetepParserContext(object):
else:
for i in range(len(self.functionals)):
# self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
- backend.openSection('section_XC_functionals')
+ xc_functionals_index = backend.openSection('section_XC_functionals')
backend.addValue('XC_functional_name', self.functionals[i])
# backend.addValue('XC_functional_weight', self.functional_weight[i])
- backend.closeSection('section_XC_functionals',gIndex+i)
+ backend.closeSection('section_XC_functionals', xc_functionals_index)
backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
# backend.addValue('relativity_method', self.relativistic)
if self.disp1 is not None:
--
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