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Pymatgen interface: species_and_occu deprecated #3297

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greschd opened this issue Sep 4, 2019 · 0 comments · Fixed by #3480
Closed

Pymatgen interface: species_and_occu deprecated #3297

greschd opened this issue Sep 4, 2019 · 0 comments · Fixed by #3480
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@astamminger
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good first issue Issues that should be relatively easy to fix also for beginning contributors priority/nice-to-have topic/dependencies
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v1.0.1

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@greschd
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greschd commented Sep 4, 2019

When creating pymatgen structures, I get the following deprecation warning:

  /home/a-dogres/programming/aiida/aiida-core/aiida/orm/nodes/data/structure.py:908: DeprecationWarning: species_and_occu is deprecated
  Use site.species instead. This will be deprecated with effect from pymatgen 2020.
    'weights': [x for x in site.species_and_occu.values()],

I would guess this should be a pretty simple replacement. What we should be careful about is when the site.species interface was introduced, if we want to maintain compatibility with older pymatgen versions.
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@astamminger astamminger

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good first issue Issues that should be relatively easy to fix also for beginning contributors priority/nice-to-have topic/dependencies
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v1.0.1
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@greschd @sphuber @astamminger