The source project of this merge request has been removed.
ENH: Atoms.get_spacegroup() method which determines the spacegroup from the Atoms.positions
Hi, just extended Atoms to determine the Spacegroup from the structure. It works the same as in 'pyspglib', but relies only on ASE, yet slower. In principle, as one only makes one call per structure, its OK. The plan is then to make use of this in the Phonons.run() in order to reduce the number of displacement by applying the spacegroup operations on the Forces rather than launching additional DFT steps.
Cheers, Emmanuel. PS: This is a re-edition of Merge request !295 (closed) , but from my upgraded ASE repo.