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add spacegroup determination to geometry optimisation #90

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Run time

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Job	Run time
pre-commit	2m 31s
docs	2m 10s
tests (3.9)	3m 29s
tests (3.10)	3m 19s
tests (3.11)	4m 49s
tests (3.12)	3m 23s
coverage	3s
	19m 44s