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Fixed bug on parsing coordinates of WFs when there is no space #21

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merged 2 commits into from
Feb 5, 2018
Merged

Fixed bug on parsing coordinates of WFs when there is no space #21

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8474ece
Fixed bug on parsing coordinates of WFs when there is no space
giovannipizzi Jan 31, 2018
0be7b28
Yapf was not happy of the formatting
giovannipizzi Jan 31, 2018
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27 changes: 20 additions & 7 deletions aiida_wannier90/parsers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -208,14 +208,27 @@ def raw_wout_parser(wann_out_file):
wf_out_i['wannier_function'] = int(
line.split('(')[0].split()[-1]
)
wf_out_i['spread'] = float(line.split('(')[1].split()[-1])
wf_out_i['spread'] = float(line.split(')')[1].strip())
#wf_out_i['spread'] = float(line.split()[-1])
#x = float(line.split()[-5].strip(','))
#y = float(line.split()[-4].strip(','))
#z = float(line.split()[-3].strip(','))
x = float(line.split('(')[1].split()[0].strip(','))
y = float(line.split('(')[1].split()[1].strip(','))
z = float(line.split('(')[1].split()[2].strip(','))
try:
x = float(
line.split('(')[1].split(')')[0].split(',')[0].strip()
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Is the final .strip() actually necessary? I think the float constructor is happy to accept string with leading or trailing whitespace.

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You are probably right, I wanted to be sure :-)

)
except (ValueError, IndexError):
# To avoid that the crasher completely fails, we set None as a fallback
x = None
try:
y = float(
line.split('(')[1].split(')')[0].split(',')[1].strip()
)
except (ValueError, IndexError):
y = None
try:
z = float(
line.split('(')[1].split(')')[0].split(',')[2].strip()
)
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I think we could de-duplicate the line.split('(')[1].split(')')[0].split(',') part:

Maybe something like the following?

x, y, z = (
    float(val) for val in 
    line.split('(')[1].split(')')[0].split(',')
)

Or is there a case where one of the coordinates could fail, but not the others?

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There is unfortunately, when ******* is printed. We will need anyway at some point to change Wannier90 to print what we need in a csv file or similar as discussed in #1

except (ValueError, IndexError):
z = None
coord = (x, y, z)
wf_out_i['coordinates'] = coord
wf_out.append(wf_out_i)
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