Unable to update custom Incar parameters using config_dict!

Hello ,

first off ,thanks for creating atomate …I would like to use MITRelaxSet and wanted to modify Incar parameters ISPIN to 3 and add KPAR = 1…i have used the following code…

from fireworks import Workflow
from atomate.vasp.fireworks.core import OptimizeFW
from pymatgen.io.vasp.sets import MITRelaxSet
from pymatgen import Structure
from fireworks import LaunchPad

def get_optimize_wf(structure, name=“optimization wf”, vasp_input_set=None,
tag="", metadata=None):

# Structure optimization firework
fws = [OptimizeFW(structure=structure, vasp_input_set = vasp_input_set,
                  name="{} structure optimization".format(tag))]

wfname = "{}:{}".format(structure.composition.reduced_formula, name)

return Workflow(fws, name=wfname, metadata=metadata)

#load your structure, e.g. from a POSCAR
struct = Structure.from_file(‘POSCAR’)

create a custom input set

my_custom_input_set = MITRelaxSet(struct)

print(‘Before change: {}’.format(my_custom_input_set._config_dict[“INCAR”]))

my_custom_input_set._config_dict[“INCAR”].update({“ISPIN”:3,“KPAR”:1})

print(‘After change: {}’.format(my_custom_input_set._config_dict[“INCAR”]))

create the workflow

my_wf = get_optimize_wf(struct, vasp_input_set = my_custom_input_set)

lpad = LaunchPad.auto_load() # loads this based on the FireWorks configuration
lpad.add_wf(my_wf)

i could successfully print the applied incar parameters …but unable to actually pass those parameters in the calculation…It is still using the predefined incar…and i don’t know whether i’ve written the correct code …so please check and I am unable to properly paste the code here so correct indentations before copying the code and trying it out

P.S : I have successfully run the calculations using user_incar_settings …but i wanted to try this way using config_dict …help is much appreciated