Dependencies: Update requirement `aiida-core~=2.1`

aiidateam / aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

https://aiida-common-workflows.readthedocs.io

MIT License

52 stars 32 forks source link

Dependencies: Update requirement `aiida-core~=2.1` #299

Closed sphuber closed 9 months ago

sphuber commented 1 year ago

Fixes #300

danielhollas commented 1 year ago

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 commented 11 months ago

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 commented 9 months ago

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.

sphuber commented 9 months ago

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 forhandler_overridesis 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.