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aiidateam / aiida-quantumespresso

The official AiiDA plugin for Quantum ESPRESSO
https://aiida-quantumespresso.readthedocs.io
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`PhBaseWorkChain`: the new `set_qpoints` is untested and broken #1004

Closed bastonero closed 4 months ago

bastonero commented 4 months ago

A few lines in PhBaseWorkChain added recently are not covered by the test suite and have some typos. The following: https://github.com/aiidateam/aiida-quantumespresso/blob/b517686df8cd33765ef12cbf430620ea8e94f137/src/aiida_quantumespresso/workflows/ph/base.py#L186 should be: structure = self.ctx.inputs.parent_folder.creator.output.output_structure or structure = self.inputs.ph.parent_folder.creator.output.output_structure and also https://github.com/aiidateam/aiida-quantumespresso/blob/b517686df8cd33765ef12cbf430620ea8e94f137/src/aiida_quantumespresso/workflows/ph/base.py#L188 should be either structure = self.ctx.inputs.parent_folder.creator.inputs.structure or structure = self.inputs.ph.parent_folder.creator.inputs.structure

mbercx commented 4 months ago

Thanks @bastonero! I also noticed this last week when trying to run the electron-phonon work chains, but haven't had the time to push (and add tests for) my fix.

Since this effectively breaks the PhBaseWorkChain, I say we fix this asap and do a patch release. If you're not working on a PR already, I'll push my fix.

bastonero commented 4 months ago

I still haven't worked out the tests either, and just fixed it locally for myself. I can do the PR and you work out the minor release?