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[BUG] Allow None for Magmom values #3203

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jmmshn
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@jmmshn jmmshn commented Aug 2, 2023

A possible follow-up to #3179

Recent changes resulted in some of the structures in my atomate2 workflow that had [None, ...] for all the Magmom values. I'm still looking into where these [None, ...] values came from (not 100% sure it's related to #3179) but this fix:

  • Skips writing Magmom completely if all values are None
  • Change None -> 0 if only some of the values are None

@shyuep
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shyuep commented Aug 2, 2023

Pls add a test for this.

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jmmshn commented Aug 2, 2023

Actually, I was able to find the bug in atomate2 that caused this.
materialsproject/atomate2#460

@jmmshn jmmshn closed this Aug 2, 2023
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