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Support Python 3.12 and AiiDA 2.8 - #184

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edan-bainglass merged 2 commits into
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fix/python-3.12-aiida-2.8
Jul 27, 2026
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Support Python 3.12 and AiiDA 2.8#184
edan-bainglass merged 2 commits into
mainfrom
fix/python-3.12-aiida-2.8

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@cpignedoli

@cpignedoli cpignedoli commented Jul 21, 2026

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Summary

  • Require Python 3.12 and AiiDA 2.8.
  • Use the AiiDA-2.8-native Vibroscopy/Phonopy backend line and Euphonic 1.4.5.
  • Remove the unused direct aiida-pythonjob dependency; it remains transitive through aiida-phonopy.
  • Validate the supported runtime during CI installation.

Validation

Tested in a local AiiDAlab instance with Python 3.12.11, AiiDA 2.8.0, AiiDAlab 26.5.2, aiidalab-qe 26.4.0, aiida-vibroscopy 1.6.0, aiida-phonopy 1.7.0, Phonopy 3.5.1, Euphonic 1.4.5.2, and aiida-pythonjob 0.5.2.

pip check, CI, and pre-commit pass. A complete silicon Vibroscopy workflow finished successfully, including dielectric critical-field estimation, finite-field SCFs, numerical derivatives, phonons, and final Phonopy calculations.

The legacy pytest harness still imports host classes removed from current aiidalab-qe (App and ConfigureQeAppWorkChainStep); this is independent of the dependency update.

image

Dependency

This PR remains draft pending the small backend correction in aiida-vibroscopy#115 and a usable release.

@AndresOrtegaGuerrero @edan-bainglass, please have a look when convenient.

Prepared with Codex assistance.

@cpignedoli

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@AndresOrtegaGuerrero @edan-bainglass: the Python 3.12/AiiDA 2.8 update has now passed the complete dielectric branch in a local AiiDAlab calculation. The PR is linked to the small upstream runtime fix in bastonero/aiida-vibroscopy#115 and will remain draft until that dependency is available.

@cpignedoli

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Update: the same local silicon workflow has now completed fully with exit status 0, including both the dielectric and phonon branches and the final Phonopy calculations.

@cpignedoli
cpignedoli marked this pull request as ready for review July 21, 2026 13:35

@AndresOrtegaGuerrero AndresOrtegaGuerrero left a comment

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LGTM!

@edan-bainglass
edan-bainglass merged commit b8b2809 into main Jul 27, 2026
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@AndresOrtegaGuerrero
AndresOrtegaGuerrero deleted the fix/python-3.12-aiida-2.8 branch July 27, 2026 09:42
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3 participants