QE GUI in 2022.03 version

[Roc2019]

Dear Sir,

It seems that the latest version (2022.03) can not read the results of Quantum Espresso (such as obtained by 6.6 version), namely show the configuration in the scf.out file obtained by QE, which works well for the ATK 2020.9 version.

I am not sure whether I lost something for the latest ATK to read the results of QE.  It could be better to update the tutorial of "QuantumATK as GUI for Quantum ESPRESSO"

Thanks.

Roc

HTU

[Anders Blom]

It should still work but the interface looks a bit different now. I strongly recommend having a look at https://www.youtube.com/watch?v=v9dtTCGWnqo and the manual page http://docs.quantumatk.com/tutorials/data_view/data_view.html

Now, I don't have QE output data at my fingertips to test with, but I believe that the reason the data doesn't pop up in the Data View is that the QE filters are not enabled by default. You can turn them on by clicking the "pen" icon in the field Data Sources, then open up the Inspectors dropdown, and tick the QE filters.

Hope that works, else share the files so we can investigate further.

And yes, the tutorial should be updated!

[Roc2019]

Thank you so much, Dr. Blom.

I am so sorry that I still can not view the configuration by ATK2022.03, which is  contained in the scf.out obtained by QE 6.6.   However, it works for ATK2020.09. 
Please see the input (in.txt)  and output (out.txt) files of a WS2 example.

Can you view the result (e.g., configuration) of this output file?   
Thank you so much.

Roc

HTU

It should still work but the interface looks a bit different now. I strongly recommend having a look at https://www.youtube.com/watch?v=v9dtTCGWnqo and the manual page http://docs.quantumatk.com/tutorials/data_view/data_view.html

Now, I don't have QE output data at my fingertips to test with, but I believe that the reason the data doesn't pop up in the Data View is that the QE filters are not enabled by default. You can turn them on by clicking the "pen" icon in the field Data Sources, then open up the Inspectors dropdown, and tick the QE filters.

Hope that works, else share the files so we can investigate further.

And yes, the tutorial should be updated!

[Roc2019]

Dear Dr. Blom,

It seems that the output (such as relax output) file of QE (after 6.7 version) changes in some format, such as  "enthalpy new" is changed to "enthalpy           new". So, some Addon files about the  QE-GUI  of VNL (such as lines #467 and #468 of ConfigurationReader.py) should be changed if to read the relax output file of QE after 6.7 version.

Thanks

Roc

It should still work but the interface looks a bit different now. I strongly recommend having a look at https://www.youtube.com/watch?v=v9dtTCGWnqo and the manual page http://docs.quantumatk.com/tutorials/data_view/data_view.html

Now, I don't have QE output data at my fingertips to test with, but I believe that the reason the data doesn't pop up in the Data View is that the QE filters are not enabled by default. You can turn them on by clicking the "pen" icon in the field Data Sources, then open up the Inspectors dropdown, and tick the QE filters.

Hope that works, else share the files so we can investigate further.

And yes, the tutorial should be updated!

[Anders Blom]

Thanks for letting us know in such detail! I assume you modified this line yourself to fix the problem, but we can definitely look at including this in future updates.