Dependencies: Update requirement aiida-core~=2.1

[sphuber]

Fixes #300

[danielhollas]

To support AiiDA 2.x, the minimum version ofaiida-orca needs to be set to 0.6. Also, the entry point for the main calcjob was renamed from orca_main to orca.orca to make it more in line with other AiiDA plugins. Looks like that will need to be updated in a couple places here. We've also changed some exit codes, not sure if it affects anything here.

[sphuber]

Just made a release of aiida-wien2k, so now the only two plugins that are blocking:

• aiida-vasp I have backported the fix that is required and @espenfl will look into making a release aiida-vasp==3.1.0 is now out
• aiida-bigdft @ljbeal quick reminder that it would be great to have a release of the plugin. Let me know if you'd like help with this, more than happy to help out

I realise the holidays are around the corner, but it would be great if we can get this sorted early in the new year. A bunch of work is blocked and waiting on ACWF v2.0

[sphuber]

Ok, all dependencies have been updated. I just had to update the implementation for BigDFT because aiida-bigdft had some major refactoring. Essentialy, the dedicated relax workchain was removed so I replaced it with the BigdftBaseWorkChain. The tests now pass, but I am not sure if the implementation is actually correct. @ljbeal it would be great if you could have a look at the changes.

[bosonie]

Thanks @sphuber, I didn't go through all the files to see the changes. But I tested in a new installation in my laptop and it works well. I run a relaxation and an eos for Si. Both with CP2K and using the CLI. Then I tried the plotting part, all with command line. The only relevant comment I have that aiida keeps trowing a warning:
aiida/engine/processes/workchains/restart.py:61: AiidaDeprecationWarning: Setting a boolean as value for handler_overrides is deprecated. Use {'handler_name': {'enabled': True} instead. (this will be removed in v3)
If you know how to fix it, good. Otherwise no problem, we can go on anyway.

[sphuber]

The only relevant comment I have that aiida keeps trowing a warning:
aiida/engine/processes/workchains/restart.py:61: AiidaDeprecationWarning: Setting a boolean as value for handler_overrides is deprecated. Use {'handler_name': {'enabled': True} instead. (this will be removed in v3)
If you know how to fix it, good. Otherwise no problem, we can go on anyway.

I know how to fix this, if the offending code comes from this package at least. If it is part of one of the plugin packages, that would have to be updated, but I suspect it comes from here. I will have a look at it later.