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Update readElkfiles.py

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During the Elk conversion process, two files, SYMCRYS.OUT and LATTICE.OUT, need to be read. However, after the Elk calculation is completed, there are some blank lines in these files, which leads to recognition failure of readElkfiles.py.  By using line.strip(), non-blank lines can be directly read.
This commit is contained in:
Xiao Jiang 2024-09-04 17:19:56 +08:00 committed by the-hampel
parent b002037ac4
commit fafd625879
1 changed files with 15 additions and 14 deletions
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29
python/triqs_dft_tools/converters/elktools/readElkfiles.py
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@ -98,20 +98,21 @@ class readElkfiles:
if not(os.path.exists(filename)):
raise IOError("File %s does not exist." % filename)
for line in open(filename, 'r'):
for old, new in to_replace.items():
line = line.replace(old, new)
# removes the substring after '(' character - if it exists
if "(" in line:
line = self.split_string2(line,'(')
# removes the substring after '+' character - if it exists
if "+" in line:
line = self.split_string2(line,'+')
# removes the substring after '|' character - if it exists
if "|" in line:
line = self.split_string2(line,'|')
#only include lines which have multiple characters
if(len(line)>1):
yield line.split()
if line.strip():
for old, new in to_replace.items():
line = line.replace(old, new)
# removes the substring after '(' character - if it exists
if "(" in line:
line = self.split_string2(line,'(')
# removes the substring after '+' character - if it exists
if "+" in line:
line = self.split_string2(line,'+')
# removes the substring after '|' character - if it exists
if "|" in line:
line = self.split_string2(line,'|')
#only include lines which have multiple characters
if(len(line)>1):
yield line.split()
def split_string(self,line):
"""