aiidalab / aiidalab/aiidalab-qe

UI experience

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#102 5 Kommentare 0 Reaktionen 1 zugewiesene Person Beansprucht von @mbercx Auf GitHub ansehen
compound enhancement
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Beschreibung

Nice work on aiida-lab and the qe-app. After about a day messing around, I have some comments on my experience. Here are some comments on the general UI (see other issues for comments on magnetic run submission, Bandstructure, connection to CSCS)

Speed - maybe this is an issue on my end, but sometimes things could be very slow. Starting the server the first time took ~10 min and then once or twice it crashed and restarting it took ~5 min. Also loading the process list pages took a noticeable amount of time. I didn't time it, but after clicking through that once, I just resorted using the aiida commands in a terminal window. Those are slow much slower relative to using aiida on my workstation, but I guess that is to be expected.

Getting setup - when setting up the connection to CSCS, I didn't notice the "computer database" box at the top at first. I started doing it all by hand, and then noticed that box. Is there a reason that the database isn't pulled automatically when the box is 'maximized'? Just an idea for the future, but depending how it is used, maybe there is a way to set up the code and computer (I know that these are two difference steps in aiida) in one go to make the user experience more seamless.

Running a calculation:
Select structure:
- Maybe the cell parameters could be displayed as well as the structure?
- Is there way to label a run (so that the name will appear in the drop down list associated with "Select workflow or start new: "

Workflow:
- the text is informative, but I felt I didn't notice it the first time through (though I wasn't reading carefully the first time through) maybe having the text to the right of the menu would make it clear what advice went with what. Also it seems like the magnetic and electronic choices for the calculation are an attribute of the structural properties - this seems misleading in a way.
--Maybe having "structure" with buttons or a drop-down menu below with explanatory text to the left, then underneath, "magnetism" (same with the menu and explanatory text", and finally "electronic type" and the same again.
- In general, have an issue calling a 'non-spin-polarized' calculation 'non-magnetic'. Of course a non-spin-polarized calculation will ALWAYS be non-magnetic, but you can do a spin polarized calculation and get a non-magnetic result. Furthermore, you could probably cook up a case where you chose "ferromagnetic" and you get a non-magnetic result in the end - For example, I would guess this would happen for elemental Ca
- I think a lot of people would be interested in the project DOS, and this shouldn't require an additional calculation overall.
- It took me clicking expert mode a few time to notice what it was doing..... maybe put the button at the top so you are already looking in the correct part of the screen when the new tabs appear.

Status and results:
-Random: why is the 'local' computer time in GMT, not CET - GMT+2? I guess this doesn't really matter, but it would be nice if it could be the local time of the user, or at least CET.
- It would be nice if the workchain steps had more informative titles - the daemon give the point in the workchain that it is in , but unless you are familiar with the workchain logic, this may just be confusing. Instead of thing like 'if(_should_relax)' - or whatever it is, maybe something in 'plain english'
- Really nice if there was some indication of how the calculation is progressing, but I know aiida doesn't parse anything until the end, and the target users are not 'experts' so maybe this is just a waste.
- After a run completes, in come cases I had to 'refresh' to get the band structure to display.
- Again it would be nice if the final structure displayed the cell parameter (especially if a cell relaxation was performed)

'process list' feature
- I didn't continue to use it b/c of the speed but once you have selected a run type, ie 'killed', you can select another run type, but there is no option 'all' to go back to the initial process list (which is the output like 'verdi process list -a')

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