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Merge branch 'neelravi-master-patch-46943' into 'master'

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Consider the possibility of point group symmetries which does not have NAXIS...

See merge request scemama/resultsFile!3
This commit is contained in:
Anthony Scemama 2022-09-06 15:08:28 +00:00
commit d44905833e
1 changed files with 4 additions and 1 deletions
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3
resultsFile/Modules/gamessFile.py
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@ -587,7 +587,10 @@ class gamessFile(resultsFile.resultsFileX):
pos = self._pos pos = self._pos
line = self.text[pos].replace(',',' ').split() line = self.text[pos].replace(',',' ').split()
group = line[4] group = line[4]
if "NAXIS=" in line:
self._point_group = group.replace('N',line[6]) self._point_group = group.replace('N',line[6])
else:
self._point_group = group
except IndexError: except IndexError:
pass pass
return self._point_group return self._point_group