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 30 forks source link

Make a release compatible with `verification-PBE-v1` study #305

Closed mbercx closed 1 year ago

mbercx commented 1 year ago

List of protocols which should be supported to reproduce the results in the verification study paper:

Other TODOs

EDIT: releasing the trimmed pseudopotentials, see this comment.

broeder-j commented 1 year ago

@mbercx I can confirm, that the Protocols 'verification-pbe-v1' and 'oxides_validation' on the master branch are the exact ones used for the result generation in the acwf-verification paper.

bosonie commented 1 year ago

@mbercx, Just made a pull request for the Siesta part. It was in a separate branch and I forgot to make the PR. Regarding WIEN2K, I have to get back to Oleg to understand what was the situation. I will write an email

yakutovicha commented 1 year ago

@hmhoseini is working on that, I believe. He should make a PR very soon.

sphuber commented 1 year ago

I have checked the to-do for SSSP v1.3 support in aiida-pseudo which has been released with aiida-pseudo==1.1.0: https://github.com/aiidateam/aiida-pseudo/blob/v1.1.0/CHANGELOG.md

sphuber commented 1 year ago

Version 0.5 of the PseudoDojo NC SR is not yet supported in aiida-pseudo.

Who is responsible for this? If they open a PR, I can review it and create a release. @sponce24 @zooks97 ?

mbercx commented 1 year ago

Who is responsible for this?

I had a crack at it earlier this week, but it seems some of the .djrepo files are missing some of the metadata, see:

https://github.com/abinit/pseudo_dojo/issues/120

I built a very hack solution (https://github.com/mbercx/aiida-pseudo/tree/hacky-af/pseudo-dojo-v5), but it would be much better if we could simply update the .djrepo tarballs on the PseudoDojo website.

bosonie commented 1 year ago

@sphuber @sphuber when my last PR is merged, we can make a release. I do not have access to PyPI, so it is better than one of you will do it. Thanks. The only point that has not been addressed yet is the PR #302, that should include the support for calculations with the CASTEP code using trimmed UPF potentials. These calculations are used for a comparison between CASTEP, QE and Abinit in the supplementary section S14 of the paper. Since this is a very little part of the paper and we are in an hurry to finish up, after discussions with Giovanni and Marnik, we decided that is not critical to support this calculations. We can proceed with the release and I will write in the paper that calculations of section S14 are not reproducible through the aiida-common-workflow package. So let's close this issue with the PR that makes the release. Thanks everybody for the great job!!!

mbercx commented 1 year ago

@sphuber @sphuber when my last PR is merged, we can make a release. I do not have access to PyPI, so it is better than one of you will do it.

It has finally happened, I have merged into @sphuber and we have become one Github entity. 🧘 😉

Re the trimmed pseudopotentials: if I understand correctly, we had to "trim" the UPF files to have a close match with ABINIT, which is using psp8. The issue was in the psp8 files however, their grids weren't big enough and so @zhubonan trimmed the UPF ones. So it wouldn't make sense to publish the trimmed UPF pseudo potentials, rather the psp8 ones should be "fixed".

sphuber commented 1 year ago

v1.0.0 has been released: https://pypi.org/project/aiida-common-workflows/1.0.0/

bosonie commented 1 year ago

Thanks @sphuber !