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Add OPTIMADE adapter

Open ml-evs opened this issue 1 year ago • 1 comments

Summary

This PR adds a converter between the pymatgen.core.Structure object and an OPTIMADE structure resource, migrated primarily out of https://github.com/Materials-Consortia/optimade-python-tools/blob/master/optimade/adapters/structures/pymatgen.py with the aim to remove it from our library.

Todos

  • [ ] Finish off tests
  • [ ] See if it can be used internally in the pymatgen.ext.optimade client

Checklist

  • [x] Google format doc strings added. Check with ruff.
  • [x] Type annotations included. Check with mypy.
  • [ ] Tests added for new features/fixes.
  • [x] If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

ml-evs avatar Jun 11 '24 14:06 ml-evs