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Polarization task doesn't write ionic polarization to database #296

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sthartman opened this issue Jun 12, 2019 · 0 comments
Open

Polarization task doesn't write ionic polarization to database #296

sthartman opened this issue Jun 12, 2019 · 0 comments
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improvement reported issues that considered further improvement to atomate

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@sthartman
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polarization_dict.update(split_abc(raw_ions, "raw_electron_polarization"))

Hi,
The polarization analysis task writes raw_electron_polarization to the database, but not raw_ion_polarization. Looking at the code in parse_outputs.py, I don't think this is the intended behavior, although I'm not certain. In any case, it would be helpful to have both of the components of polarization written to the database.

@itsduowang itsduowang added enhancement improvement reported issues that considered further improvement to atomate and removed enhancement labels Feb 8, 2022
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