From 6c7b4d0b7f46850eacd3016cf5b79714eb44f46a Mon Sep 17 00:00:00 2001 From: neelravi Date: Tue, 6 Sep 2022 13:43:43 +0000 Subject: [PATCH] Consider the possibility of point group symmetries which does not have NAXIS number. (For example, C1, Cs, Td...) --- resultsFile/Modules/gamessFile.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py index 4b4376f..bc4a93d 100755 --- a/resultsFile/Modules/gamessFile.py +++ b/resultsFile/Modules/gamessFile.py @@ -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