Develop #53
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Develop #53
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…ne with `pymatgen` and update linting
…mative error messages, and add tests
…onvergence to tutorial, and show how to quickly generate converged KPOINTS in each folder
…symmetry is `P1` – you sure about this?? And test
…xclude bulk path from potential defect folders
…tructures_rattled`
…nctions to `doped.utils.parsing`
… defect degeneracy factors if not present (e.g. if generated with older versions, manually, with `pymatgen` etc), and ignore overflow warnings
…alysis functions, and add tests for defect entries without symmetry/degeneracy info
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All tests passing, merging |
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