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Merged
Created Jan 24, 2020 by Lauri Himanen@himanel1Maintainer

Fixed prototype detection

  • Overview 2
  • Commits 8
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  • Changes 7

This merge request fixes issue #258 (closed).

I have made a corrected copy of structure_types.py from nomadcore and included it in normalizing/data. This way we don't break the nomadcore package if it still relies on the old prototype info. This will also make it easier to completely ditch nomadcore in the future.

I included a function in structure.py for updating the prototype information. This will have to be rerun e.g. if our symmetry detection routine changes. I included a quick check that will raise an Exception if trying to use the data after changing the symmetry tolerance.

I included a test that checks that at least the very basis prototypes (diamond, fcc, bcc, wurtzite, rocksalt, zincblende) are correctly matched.

Edited Jan 24, 2020 by Markus Scheidgen
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Source branch: prototypes