QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: physics on January 5, 2024, 13:15

Title: Optimize Cell Error
Post by: physics on January 5, 2024, 13:15

Hi,

I am getting below error while doing optimization. I am using version 2022.12.
TypeError: OptimizeGeometry() got an unexpected keyword argument 'optimize_cell' application

Thanks

Title: Re: Optimize Cell Error
Post by: Anders Blom on January 5, 2024, 20:07

The optimize_cell keyword was implemented in 2022.03 so perhaps you are by mistake running the script with an older version of atkpython, even if the script is generated with a newer GUI version?

Title: Re: Optimize Cell Error
Post by: physics on January 8, 2024, 10:59

Hi,

I am running in 2022.12 version.

Thanks

Title: Re: Optimize Cell Error
Post by: Anders Blom on January 12, 2024, 21:03

That makes no sense, since this keywords is implemented in that version. Can you share the full script, and the full output?

Title: Re: Optimize Cell Error
Post by: physics on January 15, 2024, 10:18

Hi,

PFA the full script and output.

Thanks

Title: Re: Optimize Cell Error
Post by: pshinyeong on January 15, 2024, 15:36

from the log file it looks like you are running on 2019.12 version.
Maybe adjust the path variable so that you are executing the script by 2022.12 version?

Title: Re: Optimize Cell Error
Post by: filipr on January 15, 2024, 16:48

Note that the version of QuantumATK you have installed on your laptop may be different than the one installed on the cluster.

From the log file it is evident that you are running QuantumATK Q-2019.12-SP1[Build 2a77e01] on the cluster. If you have a newer version installed on the cluster you need to configure your jobs to use that in the machine settings, see: https://docs.quantumatk.com/tutorials/job_manager_remote/job_manager_remote.html

Title: Re: Optimize Cell Error
Post by: physics on January 15, 2024, 18:00

Thank you for your reply. I will look into it.