From 9d4eef6828fb7de9b2f31adeffb2a85f068f05fc Mon Sep 17 00:00:00 2001
From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk>
Date: Tue, 6 Sep 2016 14:49:36 +0100
Subject: [PATCH] fix
---
parser/parser-onetep/OnetepParser.py | 30 ++++++++++++++--------------
1 file changed, 15 insertions(+), 15 deletions(-)
diff --git a/parser/parser-onetep/OnetepParser.py b/parser/parser-onetep/OnetepParser.py
index 9978e7d..0a7db5f 100644
--- a/parser/parser-onetep/OnetepParser.py
+++ b/parser/parser-onetep/OnetepParser.py
@@ -566,24 +566,24 @@ class OnetepParserContext(object):
finite_basis_corr_energy[0] = float(finite_basis_corr_energy[0]) * J_float
backend.addValue('x_onetep_total_energy_corrected_for_finite_basis', finite_basis_corr_energy[0])
- extFile = ".md" # Find the file with extension .cell
- dirName = os.path.dirname(os.path.abspath(self.fName))
- cFile = str()
- for file in os.listdir(dirName):
- if file.endswith(extFile):
- cFile = file
- fName = os.path.normpath(os.path.join(dirName, cFile))
+ # extFile = ".md" # Find the file with extension .cell
+ # dirName = os.path.dirname(os.path.abspath(self.fName))
+ # cFile = str()
+ # for file in os.listdir(dirName):
+ # if file.endswith(extFile):
+ # cFile = file
+ # fName = os.path.normpath(os.path.join(dirName, cFile))
- # parsing *.cell file to get the k path segments
- if file.endswith(extFile):
- pass
- else:
- if self.numb_iter:
- backend.addValue('number_of_scf_iterations', self.numb_iter[-1])
- else:
- backend.addValue('number_of_scf_iterations', len(self.energy_total_scf_iteration_list))
+ # # parsing *.cell file to get the k path segments
+ # if file.endswith(extFile):
+ # pass
+ # else:
+ # if self.numb_iter:
+ # backend.addValue('number_of_scf_iterations', self.numb_iter[-1])
+ # else:
+ # backend.addValue('number_of_scf_iterations', len(self.energy_total_scf_iteration_list))
--
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