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Issues spotted in the NOMAD Oasis APT example #17

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6 tasks done
mkuehbach opened this issue Jun 25, 2024 · 1 comment
Closed
6 tasks done

Issues spotted in the NOMAD Oasis APT example #17

mkuehbach opened this issue Jun 25, 2024 · 1 comment
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enhancement New feature or request

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@mkuehbach
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mkuehbach commented Jun 25, 2024

Issues spotted with the 0.1 version of the APT database uploaded in @mkuehbach local oasis:
https://nomad-lab.eu/prod/v1/oasis/gui/ (filter entries via "entry_type = NXapm" to see them all)

NeXus parsing:

  • nexus.py NeXus parser must not populate chemical formulas from instance data NXapm/NXentry/specimen/atom_types

Metainfo:

  • Uploads should not be assigned to metainfo.domain must not be "dft"
  • metainfo.references, metainfo.main_author, meta.info.coauthors are not filled with original authors but NXapm/NXentry/NXcite instances are correct
  • results.material.chemical_formula*, implies it is for the entire piece of material, however not only in engineering the piece of material is a composite and thus what use is in reporting the "average temperature of all patients in a hospital? (L. Shvindlerman)?"
  • metainfo.main_author should be the person who uploads the dataset

Entries overview page:

  • Should these datasets be under domain-specific section, e.g. atom probe, like "Solar cells"
@mkuehbach mkuehbach added the enhancement New feature or request label Sep 1, 2024
@mkuehbach
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Closed because superseeded by #32, which will include a thorough test including updates from NIAC

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