LCPQ/resultsFile
10
0
Fork 0
mirror of https://gitlab.com/scemama/resultsFile.git synced 2024-11-07 06:33:41 +01:00
Code Releases Activity

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

Browse Source 
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
resultsFile/Modules/gamessFile.py
View File

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