AFLOW Prototypes normalizer
The AFLOW prototypes normalizer would provide important utility for repo and archive.
-
transfer the implementation to the new infrastructure -
tests -
add classification, e.g. material name, to repository metadata -
allow to search for it -
update the AFLOWLIB data in structure_types.py -
add the actual prototype names to the archive (e.g. from "Notes" in structure_types.py)
This is part of #226 (closed)
@lmaja wrote:
I was looking for entrys in the Archive than have a section_prototype assigned. Unfortunately, there seem to be no entries in the Archive accessible viahttps://repository.nomad-coe.eu/uploads/gui/search . It should be a subsection of section_system and was once implemented by Daria ( https://gitlab.mpcdf.mpg.de/nomad-lab/normalizer-prototypes/blob/master/normalizer/normalizer-prototypes/classify4me_prototypes.py
). However several entries are shown when searching for "prototype_aflow_id" in this notebook: https://analytics-toolkit.nomad-coe.eu/notebook-edit/data/shared/tutorialsNew/nomad-query/nomad-query.bkr
.
Was this prototype classification script ever run on the current Archive version? Is there a log, where exceptions from failed runs are shown? Which is the "correct" Archive version anyhow?
In the context of an ontology, we want to use the AFLOW Prototypes and their respective labels to classify several calculations of similar structures.
Thank you, Maja