Reset GUI

[superstar54]

Reset the GUI when selecting to start a new workflow. Related to #437 #420.

Reset:

• step 1, Structure (structure and viewer)
• step 2, Configuration (all panels)
• step 3, computational resource. (code and resources)

Step 4 will be automatically reset when the process of step 3 is reset.

[codecov]

Codecov Report

All modified lines are covered by tests ✅

Comparison is base (967c3f8) 77.29% compared to head (fbee479) 78.29%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #489      +/-   ##
==========================================
+ Coverage   77.29%   78.29%   +0.99%     
==========================================
  Files          44       44              
  Lines        3127     3160      +33     
==========================================
+ Hits         2417     2474      +57     
+ Misses        710      686      -24     

Flag	Coverage Δ
python-3.10	78.29% <100.00%> (+0.99%)	⬆️
python-3.8	78.33% <100.00%> (+0.99%)	⬆️
python-3.9	78.33% <100.00%> (+0.99%)	⬆️

Flags with carried forward coverage won't be shown. Click here to find out more.

Files	Coverage Δ
src/aiidalab_qe/app/configuration/__init__.py	98.75% <100.00%> (+2.50%)	⬆️
src/aiidalab_qe/app/configuration/advanced.py	98.13% <100.00%> (+3.90%)	⬆️
src/aiidalab_qe/app/configuration/pseudos.py	88.79% <100.00%> (+0.14%)	⬆️
src/aiidalab_qe/app/configuration/workflow.py	100.00% <100.00%> (ø)
src/aiidalab_qe/app/main.py	96.42% <100.00%> (+6.59%)	⬆️
src/aiidalab_qe/app/structure/__init__.py	98.38% <100.00%> (+8.55%)	⬆️
src/aiidalab_qe/app/submission/__init__.py	77.44% <100.00%> (+1.91%)	⬆️
src/aiidalab_qe/plugins/bands/setting.py	100.00% <100.00%> (ø)
src/aiidalab_qe/plugins/pdos/setting.py	97.36% <100.00%> (+0.14%)	⬆️
tests/conftest.py	96.26% <100.00%> (+0.01%)	⬆️
... and 2 more

... and 1 file with indirect coverage changes

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[AndresOrtegaGuerrero]

@superstar54 I did a test, and it seems the Smearing type: , Smearing width (Ry) arent reset , also Wavefunction cutoff (Ry)
Charge density cutoff (Ry) . I am also wondering if the options in the panels get also reset ? I guess each panel needs a method named reset ?

[superstar54]

@AndresOrtegaGuerrero Thanks for the review.

it seems the Smearing type: , Smearing width (Ry) arent reset , also Wavefunction cutoff (Ry)
Charge density cutoff (Ry) .

I fixed it. Also fixed the reset in pseudo_setter and magnetization.

I am also wondering if the options in the panels get also reset ? I guess each panel needs a method named reset ?

yes, each panel needs to implement a reset method, which will be called from the ConfigureQeAppWorkChainStep.

[AndresOrtegaGuerrero]

@superstar54 Would it be necessary to add in the documentation of qe_app in create your plugin , to include a reset method, to avoid future conflicts ?

[AndresOrtegaGuerrero]

@superstar54 I tested the PR, now it does update the fields i told you, the one missing is the one from the nscf kpoints distance from PDOS panel. I also noticed some behavior. I started the app and select one workchain and then another , and then the first one again. (Everything was working) after another change (the previous workchain) the app crashed.

[AndresOrtegaGuerrero]

@superstar54 another thing i noticed is that one of my workchain , (newer one) doesnt set the input parameters, but the another one i was using for testing it does. I know this is related to Load GUI PR.

[superstar54]

Would it be necessary to add in the documentation of qe_app in create your plugin , to include a reset method, to avoid future conflicts ?

Good point. I have added it.

the one missing is the one from the nscf kpoints distance from PDOS panel.

After resetting, the pdos panel is not visible anymore. how do you check this?

I also noticed some behavior. I started the app and select one workchain and then another , and then the first one again.

This is because I set the structure of the structure_step two times in different places. I have fixed it. Please test again.

another thing i noticed is that one of my workchain , (newer one) doesnt set the input parameters, but the another one i was using for testing it does.

Which workchain? In my test, the load_GUI is OK.

[AndresOrtegaGuerrero]

Which workchain? In my test, the load_GUI is OK.

It seems my workchain is "old" so i tried with a new one an no issues , maybe that workchain is incompatible with the load_GUI, but indeed i tried a new one and everything upload correctly

[AndresOrtegaGuerrero]

Maybe you should include docstring to these reset* functions , just to keep it consistent with the rest of your changes where you added docstring

[superstar54]

Hi @AndresOrtegaGuerrero , thanks for the review. I made the changes as you requested.

• add docstring to the reset methods.
• remove the message of Stored in AiiDA....

[AndresOrtegaGuerrero]

Thank you! LGTM. One note once you use .reset() for the settings in the panels, if a future plugin doesnt have this method it should be a problem right? I think that just be a different issue for the documentation for plugin developers

[superstar54]

One note once you use .reset() for the settings in the panels, if a future plugin doesnt have this method it should be a problem right? I think that just be a different issue for the documentation for plugin developers

Thanks for the comment. In the Panel class, there is an empty reset method to ensure it always exists.

[unkcpz]

Thanks @superstar54. This is finally happened, great!

In the Panel class, there is an empty reset method to ensure it always exists.

However, there is no guarantee that user (property plugin developers) will implement this. I think if the reset is the method that must be overridden otherwise the app is not working properly, you need make the reset of Panel raise NotImplement exception or provide the default behaviour to avoid breaking the app.
If this is the case, please open an issue for future implementation. Thanks!