-
Notifications
You must be signed in to change notification settings - Fork 173
Open
Labels
improvementreported issues that considered further improvement to atomatereported issues that considered further improvement to atomate
Description
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.
Metadata
Metadata
Assignees
Labels
improvementreported issues that considered further improvement to atomatereported issues that considered further improvement to atomate