Commit 99002ac2 authored by Angelo Ziletti's avatar Angelo Ziletti
Browse files

Add try except clause for point group.

parent 25b2d240
...@@ -75,7 +75,7 @@ ...@@ -75,7 +75,7 @@
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" ", " ",
" <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>", " <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>",
" <sup>2</sup> Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, UK", " <sup>2</sup> Engineering Laboratory, University of Cambridge, Trumpington Street, Cambridge CB2 1PZ, UK",
" <span class=\"nomad--last-updated\" data-version=\"v1.0.2\">[Last updated: January 30, 2018]</span>", " <span class=\"nomad--last-updated\" data-version=\"v1.0.3\">[Last updated: January 31, 2018]</span>",
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...@@ -14690,10 +14703,10 @@ ...@@ -14690,10 +14703,10 @@
" ", " ",
" # calculate pointgroup on-the-fly", " # calculate pointgroup on-the-fly",
" # use pointgroup as target for molecules", " # use pointgroup as target for molecules",
" #try:", " try:",
" point_group_symbol = SpacegroupAnalyzer(AseAtomsAdaptor.get_structure(atoms), symprec=0.001).get_point_group_symbol()", " point_group_symbol = SpacegroupAnalyzer(AseAtomsAdaptor.get_structure(atoms), symprec=0.001).get_point_group_symbol()",
" #except:", " except:",
" # point_group_symbol = None", " point_group_symbol = None",
" ", " ",
" atoms.info['point_group_symbol'] = point_group_symbol", " atoms.info['point_group_symbol'] = point_group_symbol",
" atoms.info['target'] = point_group_symbol", " atoms.info['target'] = point_group_symbol",
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