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original badelf workflows need to be renamed or deprec #563

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jacksund opened this issue Dec 28, 2023 · 2 comments
Open

original badelf workflows need to be renamed or deprec #563

jacksund opened this issue Dec 28, 2023 · 2 comments
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refactor cleans up code without affecting functionality

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@jacksund
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Before @SWeav02's revised version, I had other badelf workflows. These now need to be renamed or removed in favor of the new published version
https://github.com/jacksund/simmate/blob/main/src/simmate/apps/bader/workflows/badelf.py

@jacksund jacksund added the refactor cleans up code without affecting functionality label Dec 28, 2023
@SWeav02
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SWeav02 commented Jan 3, 2024

I was thinking about what to do with these when we were starting to add in the badelf code. I think the old badelf workflows are now unnecessary since the same results can be achieved with the new code by setting algorithm = "zero-flux".

@jacksund
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jacksund commented Jan 3, 2024

sounds good. I can deprec/remove the old workflows then

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