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Bug: PhBaseWorkChain.set_qpoints doesn't work as expected #1005

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merged 3 commits into from
Feb 12, 2024

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bastonero
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Fixes #1004

The set_qpoints method was untested and contained many typos and bugs, which would break the usage of the workchain when a qpoints_distance is used and would set wrong qpoints in the context inputs.

The `set_qpoints` method was untested and contained
many typos and bugs, which would break the usage of
the workchain when a `qpoints_distance` is used and
would set wrong `qpoints` in the context inputs.
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@mbercx mbercx left a comment

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Thanks @bastonero! Changes look good, just left a small comment.

tests/conftest.py Show resolved Hide resolved
@bastonero bastonero requested a review from mbercx February 11, 2024 20:10
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Thanks @bastonero, let's merge this and do patch release. 🚀

@mbercx mbercx merged commit c353cc2 into main Feb 12, 2024
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@mbercx mbercx deleted the fix/ph/set-qpoints branch February 12, 2024 10:22
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PhBaseWorkChain: the new set_qpoints is untested and broken
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