Support Python 3.12 and AiiDA 2.8 - #184
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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. |
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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
marked this pull request as ready for review
July 21, 2026 13:35
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Summary
aiida-pythonjobdependency; it remains transitive throughaiida-phonopy.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 (
AppandConfigureQeAppWorkChainStep); this is independent of the dependency update.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.