Closed geli7676 closed 1 year ago
For reference, the lines before are:
from monty.serialization import dumpfn, loadfn
dumpfn(doped_defect_dict, "Si/Si_generated_defect_dict.json")
from shakenbreak import input, energy_lowering_distortions
from shakenbreak.input import Distortions
from monty.serialization import dumpfn, loadfn
doped_defect_dict = loadfn("Si/Si_generated_defect_dict.json")
Dist = Distortions(
defects=doped_defect_dict, # the defects dictionary
#oxidation_states=oxidation_states, # explicitly specify oxidation states
)
It turns out that the syntax has changed and hasn't been updated on the wiki: should now be defects_dict=doped_defect_dict Working now!
I am following the doped example workbook as well as the SNB examples page to generate a defect via doped, export to json then reimport using loadfn and inputing into Distortions. The traceback gives:
I am not sure if this is an issue with doped dumpfn where it's supposed to have a certain section title or if it's because SNB has since been updated as I assume this used to work when the workbook was created.
Any help would be greatly appreciated.