QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: [email protected] on October 3, 2016, 14:28

Title: Restarting script
Post by: [email protected] on October 3, 2016, 14:28

Hello
I was restarting my NEB calculation. I won't find device_configuration.update() instead I found neb_configuration.update() so I changed it to neb_configuration.update(force_restart=true) and before that I added a checkpoint file. So the part of script looks like below

neb_configuration.setCalculator(calculator)

device_configuration = nlread("/tmp/checkpoint07605367.nc")[0]
neb_configuration.update(force_restart=True)
nlsave('/home/NEB/analysis.nc', neb_configuration)


After I run the script I got the following error

Traceback (most recent call last):
  File "W.py", line 13577, in <module>
    neb_configuration.update(force_restart=True)
TypeError: update() got an unexpected keyword argument 'force_restart'



I am using VNL-ATK 13.8.0

Title: Re: Restarting script
Post by: Anders Blom on October 3, 2016, 17:45

force_restart was implemented after version 13

Title: Re: Restarting script
Post by: Anders Blom on October 3, 2016, 17:45

By the way, you should use 13.8.2, not 13.8.0, there were several bug fixes (not related to your question, but still). You can download 13.8.2 from http://quantumwise.com/products/download/item/950

Title: Re: Restarting script
Post by: [email protected] on October 14, 2016, 10:05

So is there any way to restart the script in 13 version??

Title: Re: Restarting script
Post by: Ulrik G. Vej-Hansen on October 14, 2016, 10:56

Not that I am aware of, no. You can update to a newer version to get that, and much more, functionality.