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  • #206
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Issue created Aug 29, 2019 by Markus Scheidgen@mscheidgOwner

Overhaul the system normalizer

  • required by optimade api #205 (closed)
  • related to missing geometry metric #204 (closed)

The current system normalizer is only run for one system. It is ok to only perform the costly system and symmetry classification for a few systems, but some things should be normalized for all systems:

  • atoms
  • species
  • hill, full, reduced
  • lattice, positions, PBC

Furthermore, the normalizer and metainfo does really account for

  • the difference between sites and elements, i.e. atoms and species
  • different versions of the same element in different sites (species?), e.g. Na and Na2

Some things are missing:

  • nelements vs. nsites
  • element concentrations
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