QEApp Documentation

[edan-bainglass]

This PR regards the development of a ReadTheDocs page for the Quantum ESPRESSO App.

The initial state of the documentation was derived from AiiDAlab and a previous tutorial for the app. Modifications are in progress.

Current tasks:

• Shift more towards linear story telling - Edan
• Restructure the tutorial - Edan
• Clean up How-to guides - Edan
• Expand How-to guides - Xing
• Update to use the aiidalab-docker-stack/qe image @unkcpz

The above are an overview. More information may be supplied here over the course of the PR.

[codecov]

Codecov Report

Patch coverage has no change and project coverage change: +4.82% 🎉

Comparison is base (d210b45) 52.63% compared to head (6012b7f) 57.45%.

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #414      +/-   ##
==========================================
+ Coverage   52.63%   57.45%   +4.82%     
==========================================
  Files          17       17              
  Lines        1879     2534     +655     
==========================================
+ Hits          989     1456     +467     
- Misses        890     1078     +188     

Flag	Coverage Δ
python-3.10	57.45% <ø> (+4.82%)	⬆️
python-3.8	57.50% <ø> (+4.81%)	⬆️
python-3.9	57.50% <ø> (+4.81%)	⬆️

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see 6 files with indirect coverage changes

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[unkcpz]

Hi @edan-bainglass, thanks a lot! This is a super important improvement for the qeapp.

You are using windows system on your laptop correct? Can you test if that possible to run the container with https://docs.docker.com/desktop/install/windows-install/? If so, I think it would be nice to use this to start the container.

[edan-bainglass]

@unkcpz do you want to see if it runs from Windows native, or from WSL?

Also, what "Update to use the aiidalab-docker-stack/qe image" about?

Which image is used presently that we need to update to this one? And also, is this the most current one? I thought we're using aiidalab/full-stack going forward?

[unkcpz]

As we discussed offline last week.

@unkcpz do you want to see if it runs from Windows native, or from WSL?

The docker desktop from windows native https://docs.docker.com/desktop/install/windows-install/. If it can work, that would be very promising.

Also, what "Update to use the aiidalab-docker-stack/qe image" about?
Which image is used presently that we need to update to this one? And also, is this the most current one? I thought we're using aiidalab/full-stack going forward?

I prepare the qe image which has qe and qeapp dependencies installed in the image in advance, which will accelerate the start of QeApp first time. I'll take care of it after this PR merged.

[unkcpz]

Hi @edan-bainglass, I convert it to a draft hope you don't mind. Please pin me to review after everything is settled. thanks!

[edan-bainglass]

As we discussed offline last week.

@unkcpz do you want to see if it runs from Windows native, or from WSL?

The docker desktop from windows native https://docs.docker.com/desktop/install/windows-install/. If it can work, that would be very promising.

Also, what "Update to use the aiidalab-docker-stack/qe image" about?
Which image is used presently that we need to update to this one? And also, is this the most current one? I thought we're using aiidalab/full-stack going forward?

I prepare the qe image which has qe and qeapp dependencies installed in the image in advance, which will accelerate the start of QeApp first time. I'll take care of it after this PR merged.

Okay. It works! Note that the link provided at the end of the container installation process does not work as is. I had to manually type http://localhost:<port> in the browser, where port is randomly generated (can be configured at container initialization). I then entered the provided token.

[unkcpz]

Thanks @edan-bainglass, it is very well documented! Some minor things are still worth discussing and adding but we can leave it to the documentation day.
I'll merge it anyway.

Thanks again for the great effort, this is very very helpful for the QeApp!