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 @@
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" ",
" <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",
" <span class=\"nomad--last-updated\" data-version=\"v1.0.2\">[Last updated: January 30, 2018]</span>",
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......@@ -14690,10 +14703,10 @@
" ",
" # calculate pointgroup on-the-fly",
" # use pointgroup as target for molecules",
" #try:",
" try:",
" point_group_symbol = SpacegroupAnalyzer(AseAtomsAdaptor.get_structure(atoms), symprec=0.001).get_point_group_symbol()",
" #except:",
" # point_group_symbol = None",
" except:",
" point_group_symbol = None",
" ",
" atoms.info['point_group_symbol'] = point_group_symbol",
" atoms.info['target'] = point_group_symbol",
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