Skip to content

Update PythonJob to 0.5.2 - #41

Merged
cpignedoli merged 1 commit into
mainfrom
update-pythonjob-0.5.2
Jul 22, 2026
Merged

Update PythonJob to 0.5.2#41
cpignedoli merged 1 commit into
mainfrom
update-pythonjob-0.5.2

Conversation

@cpignedoli

@cpignedoli cpignedoli commented Jul 20, 2026

Copy link
Copy Markdown
Member

@edan-bainglass @AndresOrtegaGuerrero

Updates aiida-pythonjob from 0.2.5 to 0.5.2 and adapts the PP workchain to the new typed outputs_spec API. The minimum Python version is raised to 3.12.

Tested end-to-end with bulk silicon on a local AiiDAlab instance:

  • AiiDAlab 26.5.2
  • aiida-core 2.8.0
  • Python 3.12.11
  • aiida-pythonjob 0.5.2
  • Two PpCalculation and two cube-resizing PythonJob processes finished successfully
  • ruff check . and pip check passed
image image

Prepared with Codex assistance.

@cpignedoli
cpignedoli marked this pull request as ready for review July 20, 2026 14:43
@AndresOrtegaGuerrero

Copy link
Copy Markdown
Member

The only doubt I have is, if setting python to 3.12 will break the current aiidalab environtment ... the rest is fine thank you @cpignedoli

@edan-bainglass

Copy link
Copy Markdown
Member

Thanks @cpignedoli. Let's discuss tomorrow in person.

@cpignedoli

cpignedoli commented Jul 20, 2026

Copy link
Copy Markdown
Member Author

Correct @AndresOrtegaGuerrero I simply do not want to think about the <=3.9 era anymore

@edan-bainglass edan-bainglass left a comment

Copy link
Copy Markdown
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM! Thanks @cpignedoli.

Reminder that we need to do the same for Vibro and Muon, both currently pinned to 0.2.5.

@cpignedoli

Copy link
Copy Markdown
Member Author

If there are easy example calculations, I can do it @edan-bainglass . we check it today

@AndresOrtegaGuerrero

Copy link
Copy Markdown
Member

So in Vibroscopy , I do not see any use of aiida_pythonjob , I think we should remove it instead from the plugin. The use of pythonjob is in Mouns , but I dont have experience with that one

@edan-bainglass

edan-bainglass commented Jul 22, 2026

Copy link
Copy Markdown
Member

So in Vibroscopy , I do not see any use of aiida_pythonjob , I think we should remove it instead from the plugin. The use of pythonjob is in Mouns , but I dont have experience with that one

Thanks @AndresOrtegaGuerrero. Indeed, Vibro does not use it. Removed in aiidalab/aiidalab-qe-vibroscopy#184. As for Muons, I've tagged @mikibonacci in aiidalab/aiidalab-qe-muon#85.

@AndresOrtegaGuerrero this is your repo, so if you're happy with this PR, kindly merge and release 🙂🙏

@cpignedoli
cpignedoli merged commit 366f579 into main Jul 22, 2026
@AndresOrtegaGuerrero
AndresOrtegaGuerrero deleted the update-pythonjob-0.5.2 branch July 22, 2026 06:33
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants