I am getting an error after reading in a file ...
File "C:\Users\patakye\Documents\EP_EDU\GradSchool\UMN\KiaResearch\QuantumSimulations\ATK\ATKSIMS\gnr_12_0_AGNR_z10.py", line 672, in doCalcs2
calculator(electrode_voltages=(-0.1*Volt,0.1*Volt)),
TypeError: 'NoneType' object is not callable
My setup is like this ... I create the device in one function and save it as:
#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceHuckelCalculator(
basis_set=basis_set,
electrode_voltages=(-0.1*Volt,0.1*Volt),
electrode_calculators=
[left_electrode_calculator, right_electrode_calculator],
)
device_configuration.setCalculator(calculator)
nlprint(device_configuration)
device_configuration.update()
nlsave(outFileName, device_configuration)
then in another function:
#read in the old configuration
device_configuration = nlread(outFileName,DeviceConfiguration)[0]
calculator = device_configuration.calculator()
This is where I get an error that the calculator object is null ... am i doing this incorrectly?