Test + Update each module for aiida-core==2.0.3

[mbercx]

For the upcoming tutorial, and for new users in general, it is high time to work on updating the tutorial material to aiida-core==2.0.3. For this we'll split up the work between us developers and separately test and update all the modules:

• Running processes (@ramirezfranciscof)
  • Running external codes
  • Troubleshooting
  • Running Workflows
• Managing Data (@eimrek)
  • Organising your data
  • Querying for data
• Writing workflows (@mbercx and @sphuber)
  • Work functions
  • Work chains
  • Debugging work chains
  • Real-world example - Equation of state
  • Extending work chains
  • Dealing with errors
• Creating plugins (@unkcpz)
  • Interfacing with external codes
  • Template your own plugin package

Once you've tested and updated a module, tick the corresponding checkbox so I know it's completed. I'll give all the material a final pass in the coming weeks.

A couple of notes:

• @unkcpz most of the content related to plugins is documented in how-to's on the AiiDA documentation, so you'll have to update it there!
• Each Unit consists of modules of different levels (Basic, Intermediate, Advanced). The Intermediate and Advanced modules expect that the user has already executed the basic ones.
• Some modules may still require that you have executed code from previous ones (e.g. installing a computer/code). Try to also make the modules as self-contained as possible as you work through them if it's easy to do so, or refer to the preceding module.

[sphuber]

Is there a particular environment in which this should be tested? Is it already clear whether a virtual machine will be used or an environment on AWS, or AiiDAlab?

[mbercx]

The tutorial will be run on the Azure resources, but for the initial testing you can just set up your own v2.0 environment? I don't think the AiiDAlab deployment is already ready for 2.0, @csadorf?

[csadorf]

The tutorial will be run on the Azure resources, but for the initial testing you can just set up your own v2.0 environment? I don't think the AiiDAlab deployment is already ready for 2.0, @csadorf?

AiiDAlab can be deployed with AiiDA 2.0, however I still need to test it on Azure. I did not know that we needed it today.

[chrisjsewell]

Some notes:

• Make PRS to the branch: https://github.com/aiidateam/aiida-tutorials/tree/tutorial-2022-intro
• Test against:
  • aiida-core: 2.0.3
  • aiida-quantumespresso: 4.0.0
• Note, both are available via conda-forge (recommended use mamba to install)
• Best to set environmental variable: export AIIDA_WARN_v3=1, to enable deprecation warnings
• Double-check: https://github.com/aiidateam/aiida-core/wiki/AiiDA-2.0-plugin-migration-guide
• Look at https://aiida.readthedocs.io/projects/aiida-core/en/latest/reference/_changelog.html#v2-0-0-2022-04-27, and consider if anything new should be added/changed

Goal for 7th September, to have Azure ready, and new introductory tutorial ready, etc

@chrisjsewell should get, by 7th also, preference of people for morning/evening slots per day