diff --git a/gulpparser/main.py b/gulpparser/main.py index b6cd5cd58d89f45079b0e87c03edc39b31ac8c84..ed888329072afc58fd5c182c4edec7eda0a6c9ed 100644 --- a/gulpparser/main.py +++ b/gulpparser/main.py @@ -231,10 +231,11 @@ class GulpContext(object): self.use_spacegroup = False def onClose_section_method(self, backend, gindex, section): - species = self.data['species'] - sym, types, charges = species.T - charges = convert_unit(charges.astype(float), 'e') - backend.addArrayValues('x_gulp_species_charge', charges) + # species = self.data['species'] + # sym, types, charges = species.T + # charges = convert_unit(charges.astype(float), 'e') + # backend.addArrayValues('x_gulp_species_charge', charges) + pass def onClose_section_system(self, backend, gindex, section): data = self.data @@ -380,7 +381,7 @@ class GulpContext(object): # multi_sm is a copy from Siesta def multi_sm(self, name, startpattern, linepattern, endmatcher=None, - conflict='fail', # 'fail', 'keep', 'overwrite' + conflict='overwrite', # 'fail', 'keep', 'overwrite' *args, **kwargs): pat = re.compile(linepattern) # XXX how to get compiled pattern?