Commit d60013e1 authored by temok-mx's avatar temok-mx
Browse files

nomad-FAIR#273. Fix cases when ion_dynamics=ase3

parent 53333282
......@@ -251,7 +251,9 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
elif exx_refine is not None:
LOGGER.info('new scc due to exx_refine=="%s"', str(exx_refine))
else:
raise Exception('encountered new section_single_configuration_calculation without knowing why')
del(self.section['single_configuration_calculation'])
del(self.sectionIdx['single_configuration_calculation'])
LOGGER.warn("encountered new section_single_configuration_calculation without knowing why")
if md_relax:
if have_new_system:
self.tmp['frames'].append(gIndex)
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment