freebsd-ports/science/spglib/pkg-descr

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Spglib is a library for finding and handling crystal symmetries written in C.
Features:
* Find symmetry operations
* Identify space-group type
* Wyckoff position assignment
* Refine crystal structure
* Find a primitive cell
* Search irreducible k-points
WWW: https://atztogo.github.io/spglib/