`from_structure` and `to_structure` functions

sparks-baird / palette-dft-relaxation-surrogate

Pallete image processing models (e.g. JPEG restoration, inpainting), adapted to act as a surrogate model for density functional theory (DFT) relaxation of crystal structures and structure prediction.

MIT License

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`from_structure` and `to_structure` functions #3

Open sgbaird opened 2 years ago

sgbaird commented 2 years ago

@hasan-sayeed have you had a chance to look through Michael's code? How would you feel about refactoring portions (or from scratch) into two functions: e.g. from_structure(A) where A is the version of the array by Michael and to_structure(S) where S is a pymatgen Structure object?

hasan-sayeed commented 2 years ago

I've looked into it to some extent. I think that'll not be very hard.

sgbaird commented 2 years ago

@hasan-sayeed perfect.