Make a release compatible with aiida-core~=2.0

[sphuber]

Disclaimer: This does not affect the work on the current paper which will be finalized using aiida-core~=1.6. This is just an issue to start monitoring the progress towards a v2.0-compatible release in the future.

Plugin	Compatible?	Version	Comments
aiida-abinit	✅	v0.5.0
aiida-bigdft	✅	v0.3.0
aiida-castep	✅	v2.0.0
aiida-cp2k	✅	v2.0.0
aiida-fleur	✅	v2.0.0
aiida-gaussian	✅	v2.0.0
aiida-nwchem	✅	v3.0.0
aiida-orca	✅	v0.6.0
aiida-quantumespresso	✅	v4.0.0
aiida-siesta	✅	v2.0.0
aiida-vasp	✅	v3.0.0
aiida-wien2k	✅	v0.2.0

[sphuber]

@yakutovicha @adegomme Could you please make a release to PyPI of the tag that is compatible with aiida-core~=2.0?

@pzarabadip @espenfl Is there still work required before a release can be made of the current develop branch? It seems that branch is compatible with aiida-core~=2.0 at the current stage.

@janssenhenning @broeder-j What is the current status or plans to upgrading the aiida-fleur plugin. Do you need any help with creating a 2.0-compatible version?

@sponce24 Creating a 2.0-compatible release for aiida-abinit seems blocked by abipy. It is not compatible with recent versions of pymatgen that are required. I have opened an issue on the repository. Is there anything I can help move this along?

[ezpzbz]

Hi @sphuber. I just released a new version of aiida-orca (v0.6.0). Cheers.

[yakutovicha]

@yakutovicha Could you please make a release to PyPI of the tag that is compatible with aiida-core~=2.0?

For the information: the v2.0.0b0 was released on PyPi some while ago and it supports aiida-core~=2.0. But, anyways, I just made a stable release of the plugin 👍

[espenfl]

@pzarabadip @espenfl Is there still work required before a release can be made of the current develop branch? It seems that branch is compatible with aiida-core~=2.0 at the current stage.

@sphuber We are currently wrapping up for the much delayed v2 release.

[janssenhenning]

@sphuber aiida-fleur now has a PyPi release with support of AiiDA 2.X

[bosonie]

@sphuber, I believe all the plugins now migrated to 2.0.0. Correct?

[sphuber]

Bigdft definitely doesn't, and according to the table neither do abinit and wien2k. Although those may have had a release. I have done work on both to get them to V2 compatible release, but I don't remember if I managed to finish. I'm on holiday now so can't check in detail, but can look next week. Anyway, bigdft will take more work because @ljbeal started a complete rewrite and it is not clear how far away from release that is

[bosonie]

@sphuber I see that the 10 of January aiida-bigdft v0.3.0 has been released with compatibility for aiida 2.0 (@ljbeal can confirm). Same goes for aiida-wien2k and aiida-abint (for both you did the release) . Also on pyPI everything is available. That's the reason why I'm asking. I believe we are ready to go.

[sphuber]

@sphuber I see that the 10 of January aiida-bigdft v0.3.0 has been released with compatibility for aiida 2.0 (@ljbeal can confirm). Same goes for aiida-wien2k and aiida-abint (for both you did the release) . Also on pyPI everything is available. That's the reason why I'm asking. I believe we are ready to go.

Seems you're right. I spoke to @ljbeal on January 5th and he told me he was busy with a complete rewrite/refactor on his personal fork https://github.com/ljbeal/aiida-bigdft/ which is why there hadn't been a new release yet. The idea was to release this at some point but it wasn't ready. I lost track of this due to other commitments, but also hadn't heard anything since, which is why I was under the impression the migration wasn't completed yet.

I am a bit confused what the situation now is, because the original repo now points the to Louis' fork as the source:
https://github.com/BigDFT-group/aiida-bigdft/blob/33aee084868f18fcbc2502fcf39a1e94b1f61ce9/pyproject.toml#L32
but the main repo seems to have them same changes as the fork. So probably Louis merged the rewrite from his fork to the main repo and maybe just forgot to change that source line in the pyproject.toml?

Anyway, I have updated this branch to point to the new version and if the tests pass, I think we are good to go.

Edit: tests fail. Apparently the new version of aiida-bigdft deleted the relax workchain, so we will need to update the implementation here to match the interface of the latest version of their plugin.