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add spacegroup determination to geometry optimisation (#153) #111

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Run time

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Job	Run time
docs	3m 51s
pre-commit	2m 31s
tests (3.9)	3m 26s
tests (3.10)	3m 22s
tests (3.11)	3m 15s
tests (3.12)	3m 39s
coverage	5s
	20m 9s