search

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

Abinit ACWF updates #287

Closed azadoks closed 1 year ago

azadoks commented 2 years ago
bosonie commented 2 years ago

Hi @azadoks, two things to fix.

1) The CI is failing because the abinit test does not find the pseudo family. You have to modify this function to create the correct families: https://github.com/aiidateam/aiida-common-workflows/blob/ac214b127686f330aec05d164bf6e68270ef0ca9/tests/conftest.py#L328

2) If possible, please write a function to extract the TS contribution from a AbinitCommonRelaxWorkChain, look at this template: https://github.com/aiidateam/aiida-common-workflows/blob/master/aiida_common_workflows/workflows/relax/siesta/extractors.py

Thanks!

bosonie commented 2 years ago

Another part that should be added is to list explicitly the new protocols here: https://github.com/aiidateam/aiida-common-workflows/blob/ac214b127686f330aec05d164bf6e68270ef0ca9/aiida_common_workflows/workflows/relax/abinit/generator.py#L41-L53 You need to override the valid choices of the protocol port. Thanks!

azadoks commented 2 years ago

@bosonie I've made the changes that you noted; there are still some tests failing, but I'm not sure why.

azadoks commented 2 years ago

@bosonie, It seems like all checks are passing now, could you please give this another look when you have a chance?

azadoks commented 1 year ago

Superceded by #309