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FEFF Drone and task doc validation #366

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shyamd opened this issue Jan 22, 2020 · 0 comments
Open

FEFF Drone and task doc validation #366

shyamd opened this issue Jan 22, 2020 · 0 comments
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improvement reported issues that considered further improvement to atomate

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@shyamd
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shyamd commented Jan 22, 2020

This is for @shyuep 's group.

Can the FEFF parsing be converted to a Drone that can:

  • ingest any kind of FEFF calculation including extra files such as custodian.json
  • injects structure metadata into the task doc
  • performs some validation. This would be useful to make sure we're not storing bad FEFF calculations, for instance with spectrum with no data in it. Make sure the SCF is converged, etc.

Then deciding what data goes where should be performed in FeffCalcDb and the SpectrumToDbTask FireTask.
@itsduowang itsduowang added enhancement improvement reported issues that considered further improvement to atomate and removed enhancement labels Feb 8, 2022
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@shyamd @itsduowang