pwtools.parse.CpmdMDOutputFile.get_cont

CpmdMDOutputFile.get_cont(auto_calc=True)

Populate and return a Container object.

Parameters:

auto_calc (bool) –

Auto-calculation of missing attributes in Container after passing parsed data by calling set_all().

True: call Container.set_all() =

Container._extend_arrays_apply_units() +

FlexibleGetters.set_all()

False: call only Container._extend_arrays_apply_units()