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:
| |
| |
| |
| 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:
| |
| 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?