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Published 20 hours ago • verified publisher icon aiidateam

Abinit ACWF updates

Open azadoks opened this issue 2 years ago • 4 comments

  • Small tweaks to the input generator so that the fixed smearing type and temperature for the project are respected
  • New protocols for JTH PAW, PseudoDojo NC v0.4 and v0.5b verification studies

azadoks avatar Apr 22 '22 13:04 azadoks

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 avatar Apr 25 '22 13:04 bosonie

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!

bosonie avatar Apr 25 '22 13:04 bosonie

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

azadoks avatar Apr 27 '22 11:04 azadoks

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

azadoks avatar May 02 '22 09:05 azadoks

Superceded by #309

azadoks avatar Jul 10 '23 06:07 azadoks