Experimental conditions in Crispy not working
asked by Rebeca Diaz (2022/07/29 15:21)
Hi!
I am trying to calculate the XAS spectra of Mn2+, 3+ and 4+ in Crispy and I installed Crispy in Windows. It seems to run ok but when I try to change the parameters in Experimental Conditions, nothing happens in the output and the parameters go back immediately to the default settings. Does someone have any idea why that might be? Could it be some problem with the installation?
Thanks in advance!
Answers
Hello Rebeca,
I use Crispy on Windows and sadly I have also run into this issue of the GUI reverting to default settings after a run. I have also hit a few other I/O and visual bugs, both in the most recent version and previous ones. In my experience Crispy is fine for getting a feel of the parameters and what the output looks like, but for any extended use of Quanty I recommend using the scripting language.
If you click the 'Save Input As…' button at the bottom right of the Crispy GUI it will give you a .lua file that you can edit and run from the command line. This is one option as it gives you a fully functioning input script that you can edit and play with right out of the box. Alternatively there are some excellent demo scripts here on the Quanty website, which give a much more pedagogical introduction to the code.