First version of tutorial material

[mbercx]

First draft of the tutorial materials! This time in a PR that's a little easier to review 😅.

Questions/TODO

• Should we add a note on why running takes so long (i.e. the use of a scheduler)?
• Do we agree that using <PK> and <UUID> everywhere is a good idea in the end?
• Issue in #4063 from aiida-core still hasn't been fixed. 😅 Assigned myself so I remember to work on it at some point.
• I've updated the images, but after building with make html, the old ones are still showing... 🤨 Let's see if this also happens here. Seems to be fixed now
• Do we want to show all the outputs? I have an inclination to say yes for consistency, but perhaps showing the output of e.g. the wget command is a bit much. 🤔

➡️ Remaining questions copied to separate issue #286.

[ramirezfranciscof]

My comments up for discussion

[mbercx]

Thanks for the review @ramirezfranciscof! Strange that me replying to this review makes GitHub start my own review. Is this because of my newly obtained admin powers? 💪 (EDIT: Nope, I most likely just messed up somehow 😭)

I'll start working on making the necessary changes now.

[chrisjsewell]

hey @pradyunsg is this right, that pip is downloading multiple versions of the same package 😬 ?

from https://readthedocs.org/projects/aiida-tutorials/builds/12413063/

$ pip install --use-feature 2020-resolver --exists-action=w --no-cache-dir -r requirements.txt

...

Collecting nbformat
  Downloading nbformat-5.0.8-py3-none-any.whl (172 kB)
Collecting nbclient
  Downloading nbclient-0.5.1-py3-none-any.whl (65 kB)
Collecting nbclient
  Downloading nbclient-0.5.0-py3-none-any.whl (65 kB)
Collecting nbformat
  Downloading nbformat-5.0.7-py3-none-any.whl (170 kB)
Collecting nbformat
  Downloading nbformat-5.0.6-py3-none-any.whl (170 kB)
Collecting nbformat
  Downloading nbformat-5.0.5-py3-none-any.whl (170 kB)
Collecting nbformat
  Downloading nbformat-5.0.4-py3-none-any.whl (169 kB)
Collecting nbformat
  Downloading nbformat-5.0.3-py3-none-any.whl (169 kB)
Collecting nbformat
  Downloading nbformat-5.0.2-py3-none-any.whl (169 kB)
Collecting nbformat
  Downloading nbformat-4.4.0-py2.py3-none-any.whl (155 kB)


Command killed due to excessive memory consumption

[mbercx]

@ramirezfranciscof thanks for the review! I've already given the basics section a good revision, maybe you can have another look at this section?

I'll work on the Quantum ESPRESSO part tomorrow! 😴

[mbercx]

@ramirezfranciscof I've also reviewed the second part of the tutorial and made more adjustments. So the whole tutorial is once again ready for your review 💪! Also have a look at the questions in the OP.

Note that the RestAPI might still not work (see this comment); give it a go and let me know if you experience similar issues.
➡️ Fixed!

[pradyunsg]

That backtracking is expected. It would be a good idea to pin any packages that pip's backtracking on, since that's happening due to conflicts somewhere in the graph.

[chrisjsewell]

That backtracking is expected. It would be a good idea to pin any versions that pip's backtracking on, since that's happening due to conflicts somewhere in the graph.

cheers, I guess the feedback would be that it might be ideal to have the option to not keep these packages in memory (or whatever is happening), but maybe this is just a niche case.

@mbercx so yeh try creating the python environment locally (in a venv) using pip install --use-feature 2020-resolver --exists-action=w --no-cache-dir -r requirements.txt, make sure it actually resolves, then pip list to see what versions you get for the packages like nbclient and nbformat and add them specifically to requirements.txt and/or create a requirements-lock.txt using pip-compile

[mbercx]

@mbercx so yeh try creating the python environment locally (in a venv) using pip install --use-feature 2020-resolver --exists-action=w --no-cache-dir -r requirements.txt, make sure it actually resolves, then pip list to see what versions you get for the packages like nbclient and nbformat and add them specifically to requirements.txt and/or create a requirements-lock.txt using pip-compile

👌 Thanks @pradyunsg and @chrisjsewell! I'll look into fixing it asap.

[mbercx]

@chrisjsewell I've updated the requirements.txt, but had to add the nb_render_priority for gettext to the conf.py to make the transifex build work (look here for the error). Besides this, neither the jupyter-download:nb nor the jupyter-download:notebook text roles are recognised for some reason. These should a part of jupyter-sphinx v0.3.2, no?

[ramirezfranciscof]

Second batch of comments. Overall nice work, the tutorial is coming out pretty nice @mbercx !