Consider the possibility of point group symmetries which does not have NAXIS number. (For example, C1, Cs, Td...)

This commit is contained in:
neelravi 2022-09-06 13:43:43 +00:00
parent 3fb8393221
commit 6c7b4d0b7f
1 changed files with 4 additions and 1 deletions

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@ -587,7 +587,10 @@ class gamessFile(resultsFile.resultsFileX):
pos = self._pos
line = self.text[pos].replace(',',' ').split()
group = line[4]
self._point_group = group.replace('N',line[6])
if "NAXIS=" in line:
self._point_group = group.replace('N',line[6])
else:
self._point_group = group
except IndexError:
pass
return self._point_group